[[(2R,3S,4R,5R)-5-[6-[2-[[11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-6-amino-7-oxoundecanoyl]-(6-aminohexyl)amino]-2-oxoethyl]-6-amino-8H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C34H59N10O17P3S — CID 150370478

IUPAC[[(2R,3S,4R,5R)-5-[6-[2-[[11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-6-amino-7-oxoundecanoyl]-(6-aminohexyl)amino]-2-oxoethyl]-6-amino-8H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNCCCCCCN(C(=O)CCCCC(N)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)CC1(N)N=CN=C2C1=NCN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C34H59N10O17P3S/c35-13-7-1-2-8-14-43(25(46)12-6-3-9-20(36)22(45)10-4-5-11-24-27-21(17-65-24)41-33(50)42-27)26(47)15-34(37)30-31(38-18-40-34)44(19-39-30)32-29(49)28(48)23(59-32)16-58-63(54,55)61-64(56,57)60-62(51,52)53/h18,20-21,23-24,27-29,32,48-49H,1-17,19,35-37H2,(H,54,55)(H,56,57)(H2,41,42,50)(H2,51,52,53)/t20?,21-,23+,24-,27-,28+,29+,32+,34?/m0/s1
InChIKeyGXPXVCPWCDGJHO-CHNYRJOXSA-N
MW1004.89 g/mol
LogP-0.97
Rot. Bonds27

About [[(2R,3S,4R,5R)-5-[6-[2-[[11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-6-amino-7-oxoundecanoyl]-(6-aminohexyl)amino]-2-oxoethyl]-6-amino-8H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,4R,5R)-5-[6-[2-[[11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-6-amino-7-oxoundecanoyl]-(6-aminohexyl)amino]-2-oxoethyl]-6-amino-8H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 150370478) has the molecular formula C34H59N10O17P3S and a molecular weight of 1004.89 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-[6-[2-[[11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-6-amino-7-oxoundecanoyl]-(6-aminohexyl)amino]-2-oxoethyl]-6-amino-8H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-[6-[2-[[11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-6-amino-7-oxoundecanoyl]-(6-aminohexyl)amino]-2-oxoethyl]-6-amino-8H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID150370478
Molecular FormulaC34H59N10O17P3S
Molecular Weight1004.89 g/mol
Exact Mass1004.30
IUPAC Name[[(2R,3S,4R,5R)-5-[6-[2-[[11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-6-amino-7-oxoundecanoyl]-(6-aminohexyl)amino]-2-oxoethyl]-6-amino-8H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNCCCCCCN(C(=O)CCCCC(N)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)CC1(N)N=CN=C2C1=NCN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C34H59N10O17P3S/c35-13-7-1-2-8-14-43(25(46)12-6-3-9-20(36)22(45)10-4-5-11-24-27-21(17-65-24)41-33(50)42-27)26(47)15-34(37)30-31(38-18-40-34)44(19-39-30)32-29(49)28(48)23(59-32)16-58-63(54,55)61-64(56,57)60-62(51,52)53/h18,20-21,23-24,27-29,32,48-49H,1-17,19,35-37H2,(H,54,55)(H,56,57)(H2,41,42,50)(H2,51,52,53)/t20?,21-,23+,24-,27-,28+,29+,32+,34?/m0/s1
InChIKeyGXPXVCPWCDGJHO-CHNYRJOXSA-N
XLogP-0.97
TPSA423.47 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001004.89
LogP ≤ 5-0.97
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze [[(2R,3S,4R,5R)-5-[6-[2-[[11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-6-amino-7-oxoundecanoyl]-(6-aminohexyl)amino]-2-oxoethyl]-6-amino-8H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(6R)-spiro[8H-purine-6,2'-aziridine]-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 176526669
[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 11457297
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-6-sulfanyl-8H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 172696550
[6-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-oxohexyl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
CID 118722121
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 25099818
[[(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 171934768
(2S)-11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2,6-diamino-7-oxoundecanoic acid
CID 22826394
[[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanoate
CID 135983764
[[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] 3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 59701727
[3,4-dihydroxy-5-[6-[6-[5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexylamino]purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
CID 72968833
2-[2-[2-[2-[2-[2-[2-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 175677101
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2,6-diaminohexanoic acid
CID 87574909

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-[6-[2-[[11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-6-amino-7-oxoundecanoyl]-(6-aminohexyl)amino]-2-oxoethyl]-6-amino-8H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,4R,5R)-5-[6-[2-[[11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-6-amino-7-oxoundecanoyl]-(6-aminohexyl)amino]-2-oxoethyl]-6-amino-8H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 150370478) is [[(2R,3S,4R,5R)-5-[6-[2-[[11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-6-amino-7-oxoundecanoyl]-(6-aminohexyl)amino]-2-oxoethyl]-6-amino-8H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-[6-[2-[[11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-6-amino-7-oxoundecanoyl]-(6-aminohexyl)amino]-2-oxoethyl]-6-amino-8H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,4R,5R)-5-[6-[2-[[11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-6-amino-7-oxoundecanoyl]-(6-aminohexyl)amino]-2-oxoethyl]-6-amino-8H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is NCCCCCCN(C(=O)CCCCC(N)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)CC1(N)N=CN=C2C1=NCN2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [[(2R,3S,4R,5R)-5-[6-[2-[[11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-6-amino-7-oxoundecanoyl]-(6-aminohexyl)amino]-2-oxoethyl]-6-amino-8H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is GXPXVCPWCDGJHO-CHNYRJOXSA-N. The full InChI is InChI=1S/C34H59N10O17P3S/c35-13-7-1-2-8-14-43(25(46)12-6-3-9-20(36)22(45)10-4-5-11-24-27-21(17-65-24)41-33(50)42-27)26(47)15-34(37)30-31(38-18-40-34)44(19-39-30)32-29(49)28(48)23(59-32)16-58-63(54,55)61-64(56,57)60-62(51,52)53/h18,20-21,23-24,27-29,32,48-49H,1-17,19,35-37H2,(H,54,55)(H,56,57)(H2,41,42,50)(H2,51,52,53)/t20?,21-,23+,24-,27-,28+,29+,32+,34?/m0/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-[6-[2-[[11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-6-amino-7-oxoundecanoyl]-(6-aminohexyl)amino]-2-oxoethyl]-6-amino-8H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,4R,5R)-5-[6-[2-[[11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-6-amino-7-oxoundecanoyl]-(6-aminohexyl)amino]-2-oxoethyl]-6-amino-8H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 1004.89 g/mol, XLogP of -0.97, 27 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-[6-[2-[[11-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-6-amino-7-oxoundecanoyl]-(6-aminohexyl)amino]-2-oxoethyl]-6-amino-8H-purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 150370478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).