(4S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C20H29N8O12PS — CID 11505635

IUPAC(4S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H29N8O12PS/c21-16-13-17(24-6-23-16)28(7-25-13)20-15(34)14(33)10(40-20)4-39-41(37,38)27-8(1-2-11(29)30)19(36)26-9(5-42)18(35)22-3-12(31)32/h6-10,14-15,20,33-34,42H,1-5H2,(H,22,35)(H,26,36)(H,29,30)(H,31,32)(H2,21,23,24)(H2,27,37,38)/t8-,9-,10+,14+,15+,20+/m0/s1
InChIKeyQRDNGNJZMSJHQC-NQTHSCIASA-N
MW636.54 g/mol
LogP-3.42
Rot. Bonds15

About (4S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 11505635) has the molecular formula C20H29N8O12PS and a molecular weight of 636.54 g/mol. Its IUPAC name is (4S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
PubChem CID11505635
Molecular FormulaC20H29N8O12PS
Molecular Weight636.54 g/mol
Exact Mass636.14
IUPAC Name(4S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C20H29N8O12PS/c21-16-13-17(24-6-23-16)28(7-25-13)20-15(34)14(33)10(40-20)4-39-41(37,38)27-8(1-2-11(29)30)19(36)26-9(5-42)18(35)22-3-12(31)32/h6-10,14-15,20,33-34,42H,1-5H2,(H,22,35)(H,26,36)(H,29,30)(H,31,32)(H2,21,23,24)(H2,27,37,38)/t8-,9-,10+,14+,15+,20+/m0/s1
InChIKeyQRDNGNJZMSJHQC-NQTHSCIASA-N
XLogP-3.42
TPSA310.67 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500636.54
LogP ≤ 5-3.42
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (4S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]acetic acid
CID 101046655
(3S)-3-amino-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid
CID 67201596
CID 131877550
CID 131877550
(4S)-4-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-5-oxopentanoic acid
CID 141385064
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
2-amino-5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]hexanedioic acid
CID 87398744
(4S)-4-amino-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl]amino]-5-oxopentanoic acid
CID 138403140
CID 172640163
CID 172640163
bis[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl] phosphate
CID 23421155
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;2,6-diaminohexanoic acid
CID 67565211
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;(2S)-2,6-diaminohexanoic acid
CID 118420867

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 11505635) is (4S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of (4S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is QRDNGNJZMSJHQC-NQTHSCIASA-N. The full InChI is InChI=1S/C20H29N8O12PS/c21-16-13-17(24-6-23-16)28(7-25-13)20-15(34)14(33)10(40-20)4-39-41(37,38)27-8(1-2-11(29)30)19(36)26-9(5-42)18(35)22-3-12(31)32/h6-10,14-15,20,33-34,42H,1-5H2,(H,22,35)(H,26,36)(H,29,30)(H,31,32)(H2,21,23,24)(H2,27,37,38)/t8-,9-,10+,14+,15+,20+/m0/s1.
What are the key properties of (4S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 636.54 g/mol, XLogP of -3.42, 15 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11505635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).