2-[6-[[3-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]pentanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]pentanedioic acid

C73H95N10O30P3S3 — CID 159062493

IUPAC2-[6-[[3-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]pentanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]pentanedioic acid
SMILESNc1nc(=O)n([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1CCCNC(=O)CCSSCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCCCC(=O)NC(CCC(=O)O)C(=O)O.O=C(O)CCC(NC(=O)CCCCCNC(=O)C(CS)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C44H60N7O22P3S2.C29H35N3O8S/c45-40-26(22-51(43(60)50-40)38-21-34(52)35(71-38)24-70-75(65,66)73-76(67,68)72-74(62,63)64)9-8-19-46-36(53)17-20-77-78-25-33(41(57)47-18-7-1-2-14-37(54)48-32(42(58)59)15-16-39(55)56)49-44(61)69-23-31-29-12-5-3-10-27(29)28-11-4-6-13-30(28)31;33-25(31-23(28(37)38)13-14-26(34)35)12-2-1-7-15-30-27(36)24(17-41)32-29(39)40-16-22-20-10-5-3-8-18(20)19-9-4-6-11-21(19)22/h3-6,10-13,22,31-35,38,52H,1-2,7-9,14-21,23-25H2,(H,46,53)(H,47,57)(H,48,54)(H,49,61)(H,55,56)(H,58,59)(H,65,66)(H,67,68)(H2,45,50,60)(H2,62,63,64);3-6,8-11,22-24,41H,1-2,7,12-17H2,(H,30,36)(H,31,33)(H,32,39)(H,34,35)(H,37,38)/t32?,33?,34-,35-,38-;/m1./s1
InChIKeyJYQJXBOQWSCZRC-ABFDTVANSA-N
MW1781.73 g/mol
LogP5.59
Rot. Bonds49

About 2-[6-[[3-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]pentanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]pentanedioic acid

2-[6-[[3-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]pentanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]pentanedioic acid (PubChem CID 159062493) has the molecular formula C73H95N10O30P3S3 and a molecular weight of 1781.73 g/mol. Its IUPAC name is 2-[6-[[3-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]pentanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[6-[[3-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]pentanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]pentanedioic acid
PubChem CID159062493
Molecular FormulaC73H95N10O30P3S3
Molecular Weight1781.73 g/mol
Exact Mass1780.46
IUPAC Name2-[6-[[3-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]pentanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]pentanedioic acid
SMILESNc1nc(=O)n([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1CCCNC(=O)CCSSCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCCCC(=O)NC(CCC(=O)O)C(=O)O.O=C(O)CCC(NC(=O)CCCCCNC(=O)C(CS)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C44H60N7O22P3S2.C29H35N3O8S/c45-40-26(22-51(43(60)50-40)38-21-34(52)35(71-38)24-70-75(65,66)73-76(67,68)72-74(62,63)64)9-8-19-46-36(53)17-20-77-78-25-33(41(57)47-18-7-1-2-14-37(54)48-32(42(58)59)15-16-39(55)56)49-44(61)69-23-31-29-12-5-3-10-27(29)28-11-4-6-13-30(28)31;33-25(31-23(28(37)38)13-14-26(34)35)12-2-1-7-15-30-27(36)24(17-41)32-29(39)40-16-22-20-10-5-3-8-18(20)19-9-4-6-11-21(19)22/h3-6,10-13,22,31-35,38,52H,1-2,7-9,14-21,23-25H2,(H,46,53)(H,47,57)(H,48,54)(H,49,61)(H,55,56)(H,58,59)(H,65,66)(H,67,68)(H2,45,50,60)(H2,62,63,64);3-6,8-11,22-24,41H,1-2,7,12-17H2,(H,30,36)(H,31,33)(H,32,39)(H,34,35)(H,37,38)/t32?,33?,34-,35-,38-;/m1./s1
InChIKeyJYQJXBOQWSCZRC-ABFDTVANSA-N
XLogP5.59
TPSA621.55 Ų
H-Bond Donors18
H-Bond Acceptors28
Rotatable Bonds49
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001781.73
LogP ≤ 55.59
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[6-[[3-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]pentanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]pentanedioic acid with MolForge

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Related Compounds

2-[6-[[3-[[3-[3-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid
CID 157068079
2-[[2-[6-[[2-amino-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]-3-carboxypropanoyl]amino]butanedioic acid;2-[[3-carboxy-2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[[3-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]pentanoyl]amino]hexanoylamino]propanoyl]amino]butanedioic acid
CID 158431801
2-[8-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]octanoylamino]pentanedioic acid
CID 88558125
2-[6-[[3-(tert-butyldisulfanyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]butanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]butanedioic acid;methane
CID 158101059
2-[[2-[[1-[2-[[1-[3-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]propanoyl]pyrrolidine-2-carbonyl]amino]-6-(butanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 155261206
[[(2R,3S,5R)-5-[4-amino-5-[2-(2-aminoethylamino)-2-oxoethyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 102576000
[[(2R,3S,5R)-5-[4-amino-5-[(E)-3-[3-(2-aminoethyldisulfanyl)propanoylamino]prop-1-enyl]-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 10283421
6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-9-[[3-[3-[4-amino-1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-ynylamino]-3-oxopropyl]disulfanyl]-3-(1-carboxypropylcarbamoyl)-5-oxononanoic acid
CID 159748201
2-[[9-amino-10-[[7-[4-amino-7-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-3-oxohept-6-ynyl]disulfanyl]-8-oxodecanoyl]amino]butanedioic acid
CID 158736491
[[(2R,5R)-5-[4-amino-5-[3-(6-aminohexylamino)-3-oxopropyl]pyrrolo[2,3-d]pyrimidin-7-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 89113359
[[(2R,3S,5R)-5-[5-[2-[6-(6-aminohexanoylamino)hexylamino]-2-oxoethyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11216354
(3S)-4-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-3-[[7-[[4-[[1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutyl]disulfanyl]-2-oxoheptyl]amino]-4-oxobutanoic acid
CID 157446901

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]pentanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]pentanedioic acid?
The IUPAC name of 2-[6-[[3-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]pentanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]pentanedioic acid (CID 159062493) is 2-[6-[[3-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]pentanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]pentanedioic acid.
What is the SMILES notation for 2-[6-[[3-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]pentanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]pentanedioic acid?
The canonical SMILES for 2-[6-[[3-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]pentanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]pentanedioic acid is Nc1nc(=O)n([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1CCCNC(=O)CCSSCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NCCCCCC(=O)NC(CCC(=O)O)C(=O)O.O=C(O)CCC(NC(=O)CCCCCNC(=O)C(CS)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of 2-[6-[[3-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]pentanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]pentanedioic acid?
The InChIKey is JYQJXBOQWSCZRC-ABFDTVANSA-N. The full InChI is InChI=1S/C44H60N7O22P3S2.C29H35N3O8S/c45-40-26(22-51(43(60)50-40)38-21-34(52)35(71-38)24-70-75(65,66)73-76(67,68)72-74(62,63)64)9-8-19-46-36(53)17-20-77-78-25-33(41(57)47-18-7-1-2-14-37(54)48-32(42(58)59)15-16-39(55)56)49-44(61)69-23-31-29-12-5-3-10-27(29)28-11-4-6-13-30(28)31;33-25(31-23(28(37)38)13-14-26(34)35)12-2-1-7-15-30-27(36)24(17-41)32-29(39)40-16-22-20-10-5-3-8-18(20)19-9-4-6-11-21(19)22/h3-6,10-13,22,31-35,38,52H,1-2,7-9,14-21,23-25H2,(H,46,53)(H,47,57)(H,48,54)(H,49,61)(H,55,56)(H,58,59)(H,65,66)(H,67,68)(H2,45,50,60)(H2,62,63,64);3-6,8-11,22-24,41H,1-2,7,12-17H2,(H,30,36)(H,31,33)(H,32,39)(H,34,35)(H,37,38)/t32?,33?,34-,35-,38-;/m1./s1.
What are the key properties of 2-[6-[[3-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]pentanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]pentanedioic acid?
2-[6-[[3-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]pentanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]pentanedioic acid has a molecular weight of 1781.73 g/mol, XLogP of 5.59, 49 rotatable bonds, 18 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-[[3-[3-[4-amino-1-[(2R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2-oxopyrimidin-5-yl]propylamino]-3-oxopropyl]disulfanyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]hexanoylamino]pentanedioic acid;2-[6-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfanylpropanoyl]amino]hexanoylamino]pentanedioic acid is sourced from PubChem (CID 159062493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).