2-[[6-[4-[4-[[2-[6-[[6-amino-9-[(2R,5R)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]hexylamino]ethanethioyl]amino]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid

C49H60N13O20P3S2 — CID 143811143

IUPAC2-[[6-[4-[4-[[2-[6-[[6-amino-9-[(2R,5R)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]hexylamino]ethanethioyl]amino]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
SMILESNc1ncnc2c1nc(NCCCCCCNCC(=S)Nc1ccc(-c3cc(-c4cccc(CN(CC(=O)O)CC(=O)O)n4)nc(-c4cccc(CN(CC(=O)O)CC(=O)O)n4)c3)cc1)n2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(O)(O)=S)C(O)C1O
InChIInChI=1S/C49H60N13O20P3S2/c50-46-43-47(54-27-53-46)62(48-45(72)44(71)37(80-48)26-79-83(73,74)81-84(75,76)82-85(77,78)87)49(59-43)52-16-4-2-1-3-15-51-19-38(86)57-30-13-11-28(12-14-30)29-17-35(33-9-5-7-31(55-33)20-60(22-39(63)64)23-40(65)66)58-36(18-29)34-10-6-8-32(56-34)21-61(24-41(67)68)25-42(69)70/h5-14,17-18,27,37,44-45,48,51,71-72H,1-4,15-16,19-26H2,(H,52,59)(H,57,86)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,73,74)(H,75,76)(H2,50,53,54)(H2,77,78,87)/t37-,44?,45?,48-/m1/s1
InChIKeyNXKMFZGVCOPUEC-JYHLUZJASA-N
MW1308.15 g/mol
LogP2.62
Rot. Bonds34

About 2-[[6-[4-[4-[[2-[6-[[6-amino-9-[(2R,5R)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]hexylamino]ethanethioyl]amino]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid

2-[[6-[4-[4-[[2-[6-[[6-amino-9-[(2R,5R)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]hexylamino]ethanethioyl]amino]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid (PubChem CID 143811143) has the molecular formula C49H60N13O20P3S2 and a molecular weight of 1308.15 g/mol. Its IUPAC name is 2-[[6-[4-[4-[[2-[6-[[6-amino-9-[(2R,5R)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]hexylamino]ethanethioyl]amino]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[6-[4-[4-[[2-[6-[[6-amino-9-[(2R,5R)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]hexylamino]ethanethioyl]amino]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
PubChem CID143811143
Molecular FormulaC49H60N13O20P3S2
Molecular Weight1308.15 g/mol
Exact Mass1307.27
IUPAC Name2-[[6-[4-[4-[[2-[6-[[6-amino-9-[(2R,5R)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]hexylamino]ethanethioyl]amino]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
SMILESNc1ncnc2c1nc(NCCCCCCNCC(=S)Nc1ccc(-c3cc(-c4cccc(CN(CC(=O)O)CC(=O)O)n4)nc(-c4cccc(CN(CC(=O)O)CC(=O)O)n4)c3)cc1)n2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(O)(O)=S)C(O)C1O
InChIInChI=1S/C49H60N13O20P3S2/c50-46-43-47(54-27-53-46)62(48-45(72)44(71)37(80-48)26-79-83(73,74)81-84(75,76)82-85(77,78)87)49(59-43)52-16-4-2-1-3-15-51-19-38(86)57-30-13-11-28(12-14-30)29-17-35(33-9-5-7-31(55-33)20-60(22-39(63)64)23-40(65)66)58-36(18-29)34-10-6-8-32(56-34)21-61(24-41(67)68)25-42(69)70/h5-14,17-18,27,37,44-45,48,51,71-72H,1-4,15-16,19-26H2,(H,52,59)(H,57,86)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,73,74)(H,75,76)(H2,50,53,54)(H2,77,78,87)/t37-,44?,45?,48-/m1/s1
InChIKeyNXKMFZGVCOPUEC-JYHLUZJASA-N
XLogP2.62
TPSA492.50 Ų
H-Bond Donors14
H-Bond Acceptors26
Rotatable Bonds34
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001308.15
LogP ≤ 52.62
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 2-[[6-[4-[4-[[2-[6-[[6-amino-9-[(2R,5R)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]hexylamino]ethanethioyl]amino]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-[6-amino-8-(6-aminohexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 12797871
[[(2R,3S,4R)-5-[8-(6-acetamidohexylamino)-6-aminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46876154
[[(2R,3S,4R,5R)-5-[6-amino-8-[4-[(2-iodoacetyl)amino]butylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 118718991
[5-[6-amino-8-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 78065510
[[(2R,3S,4R)-5-[6-amino-8-[6-[(2,2,2-trifluoroacetyl)amino]hexylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methyl hydrogen phosphate
CID 46876560
[[(2R,3S,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3S,4S,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 171905851
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 122551605
[[(2R,3R,5R)-5-(6-amino-8-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 172677299
[[(2R,3S,4R,5R)-5-[6-amino-8-(methylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 50916829
[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] dihydroxyphosphinothioyl hydrogen phosphate;methylsulfanylmethane
CID 90923587
2-[[6-[[5-[5-[[9-[(4aR,6R,7S)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-aminopurin-8-yl]amino]pentylcarbamothioylamino]pentyl-[[6-[[bis(carboxymethyl)amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl]amino]methyl]-4-(furan-2-yl)-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid
CID 91267179
[[5-[6-amino-8-[5-[[2-[1,1-dimethyl-2-[5-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]benzo[e]indol-3-yl]-1-hydroxyethyl]amino]pentylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 54032366

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[4-[[2-[6-[[6-amino-9-[(2R,5R)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]hexylamino]ethanethioyl]amino]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
The IUPAC name of 2-[[6-[4-[4-[[2-[6-[[6-amino-9-[(2R,5R)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]hexylamino]ethanethioyl]amino]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid (CID 143811143) is 2-[[6-[4-[4-[[2-[6-[[6-amino-9-[(2R,5R)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]hexylamino]ethanethioyl]amino]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid.
What is the SMILES notation for 2-[[6-[4-[4-[[2-[6-[[6-amino-9-[(2R,5R)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]hexylamino]ethanethioyl]amino]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
The canonical SMILES for 2-[[6-[4-[4-[[2-[6-[[6-amino-9-[(2R,5R)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]hexylamino]ethanethioyl]amino]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid is Nc1ncnc2c1nc(NCCCCCCNCC(=S)Nc1ccc(-c3cc(-c4cccc(CN(CC(=O)O)CC(=O)O)n4)nc(-c4cccc(CN(CC(=O)O)CC(=O)O)n4)c3)cc1)n2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(O)(O)=S)C(O)C1O.
What is the InChIKey of 2-[[6-[4-[4-[[2-[6-[[6-amino-9-[(2R,5R)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]hexylamino]ethanethioyl]amino]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
The InChIKey is NXKMFZGVCOPUEC-JYHLUZJASA-N. The full InChI is InChI=1S/C49H60N13O20P3S2/c50-46-43-47(54-27-53-46)62(48-45(72)44(71)37(80-48)26-79-83(73,74)81-84(75,76)82-85(77,78)87)49(59-43)52-16-4-2-1-3-15-51-19-38(86)57-30-13-11-28(12-14-30)29-17-35(33-9-5-7-31(55-33)20-60(22-39(63)64)23-40(65)66)58-36(18-29)34-10-6-8-32(56-34)21-61(24-41(67)68)25-42(69)70/h5-14,17-18,27,37,44-45,48,51,71-72H,1-4,15-16,19-26H2,(H,52,59)(H,57,86)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,73,74)(H,75,76)(H2,50,53,54)(H2,77,78,87)/t37-,44?,45?,48-/m1/s1.
What are the key properties of 2-[[6-[4-[4-[[2-[6-[[6-amino-9-[(2R,5R)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]hexylamino]ethanethioyl]amino]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid?
2-[[6-[4-[4-[[2-[6-[[6-amino-9-[(2R,5R)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]hexylamino]ethanethioyl]amino]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid has a molecular weight of 1308.15 g/mol, XLogP of 2.62, 34 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-[4-[[2-[6-[[6-amino-9-[(2R,5R)-5-[[[dihydroxyphosphinothioyloxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]purin-8-yl]amino]hexylamino]ethanethioyl]amino]phenyl]-6-[6-[[bis(carboxymethyl)amino]methyl]-2-pyridinyl]-2-pyridinyl]-2-pyridinyl]methyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 143811143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).