[[(2R,5R)-5-[2-amino-1-[4-(methyldisulfanyl)butanoyl]-6-oxopurin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C15H24N5O14P3S2 — CID 58214240

IUPAC[[(2R,5R)-5-[2-amino-1-[4-(methyldisulfanyl)butanoyl]-6-oxopurin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCSSCCCC(=O)n1c(N)nc2c(ncn2[C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c1=O
InChIInChI=1S/C15H24N5O14P3S2/c1-38-39-4-2-3-10(22)20-14(23)12-13(18-15(20)16)19(7-17-12)11-5-8(21)9(32-11)6-31-36(27,28)34-37(29,30)33-35(24,25)26/h7-9,11,21H,2-6H2,1H3,(H2,16,18)(H,27,28)(H,29,30)(H2,24,25,26)/t8?,9-,11-/m1/s1
InChIKeyZXUZRZJWQTZOGQ-HOGWDWRMSA-N
MW655.43 g/mol
LogP0.60
Rot. Bonds13

About [[(2R,5R)-5-[2-amino-1-[4-(methyldisulfanyl)butanoyl]-6-oxopurin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,5R)-5-[2-amino-1-[4-(methyldisulfanyl)butanoyl]-6-oxopurin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 58214240) has the molecular formula C15H24N5O14P3S2 and a molecular weight of 655.43 g/mol. Its IUPAC name is [[(2R,5R)-5-[2-amino-1-[4-(methyldisulfanyl)butanoyl]-6-oxopurin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,5R)-5-[2-amino-1-[4-(methyldisulfanyl)butanoyl]-6-oxopurin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID58214240
Molecular FormulaC15H24N5O14P3S2
Molecular Weight655.43 g/mol
Exact Mass655.00
IUPAC Name[[(2R,5R)-5-[2-amino-1-[4-(methyldisulfanyl)butanoyl]-6-oxopurin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESCSSCCCC(=O)n1c(N)nc2c(ncn2[C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c1=O
InChIInChI=1S/C15H24N5O14P3S2/c1-38-39-4-2-3-10(22)20-14(23)12-13(18-15(20)16)19(7-17-12)11-5-8(21)9(32-11)6-31-36(27,28)34-37(29,30)33-35(24,25)26/h7-9,11,21H,2-6H2,1H3,(H2,16,18)(H,27,28)(H,29,30)(H2,24,25,26)/t8?,9-,11-/m1/s1
InChIKeyZXUZRZJWQTZOGQ-HOGWDWRMSA-N
XLogP0.60
TPSA285.08 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.43
LogP ≤ 50.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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'}

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Related Compounds

[[(2R,3S,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136814425
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174751949
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
[(5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl phosphono hydrogen phosphate
CID 171382155
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 135797841
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[4-[4-(methyldisulfanyl)butanoylamino]-2-oxo-1-pyridinyl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 121406060
[[5-(2-amino-6-ethoxypurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 85319660
[[(2S,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46936612
[[5-(6-ethylpurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88982690
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;N,N-diethylethanamine
CID 170896619
[[5-(5-amino-4-carbamoylimidazol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 53462799

Frequently Asked Questions

What is the IUPAC name of [[(2R,5R)-5-[2-amino-1-[4-(methyldisulfanyl)butanoyl]-6-oxopurin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,5R)-5-[2-amino-1-[4-(methyldisulfanyl)butanoyl]-6-oxopurin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 58214240) is [[(2R,5R)-5-[2-amino-1-[4-(methyldisulfanyl)butanoyl]-6-oxopurin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,5R)-5-[2-amino-1-[4-(methyldisulfanyl)butanoyl]-6-oxopurin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,5R)-5-[2-amino-1-[4-(methyldisulfanyl)butanoyl]-6-oxopurin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is CSSCCCC(=O)n1c(N)nc2c(ncn2[C@H]2CC(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c1=O.
What is the InChIKey of [[(2R,5R)-5-[2-amino-1-[4-(methyldisulfanyl)butanoyl]-6-oxopurin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is ZXUZRZJWQTZOGQ-HOGWDWRMSA-N. The full InChI is InChI=1S/C15H24N5O14P3S2/c1-38-39-4-2-3-10(22)20-14(23)12-13(18-15(20)16)19(7-17-12)11-5-8(21)9(32-11)6-31-36(27,28)34-37(29,30)33-35(24,25)26/h7-9,11,21H,2-6H2,1H3,(H2,16,18)(H,27,28)(H,29,30)(H2,24,25,26)/t8?,9-,11-/m1/s1.
What are the key properties of [[(2R,5R)-5-[2-amino-1-[4-(methyldisulfanyl)butanoyl]-6-oxopurin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,5R)-5-[2-amino-1-[4-(methyldisulfanyl)butanoyl]-6-oxopurin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 655.43 g/mol, XLogP of 0.60, 13 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,5R)-5-[2-amino-1-[4-(methyldisulfanyl)butanoyl]-6-oxopurin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 58214240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).