[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]-hydroxymethyl]sulfanyl dihydrogen phosphate

C13H20N5O8PS — CID 123591296

IUPAC[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]-hydroxymethyl]sulfanyl dihydrogen phosphate
SMILESCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](C(O)SOP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H20N5O8PS/c1-2-3-14-10-6-11(16-4-15-10)18(5-17-6)12-8(20)7(19)9(25-12)13(21)28-26-27(22,23)24/h4-5,7-9,12-13,19-21H,2-3H2,1H3,(H,14,15,16)(H2,22,23,24)/t7-,8+,9-,12+,13?/m0/s1
InChIKeyZEXDCDWNVWZFRT-XWUUDUPGSA-N
MW437.37 g/mol
LogP-0.66
Rot. Bonds8

About [[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]-hydroxymethyl]sulfanyl dihydrogen phosphate

[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]-hydroxymethyl]sulfanyl dihydrogen phosphate (PubChem CID 123591296) has the molecular formula C13H20N5O8PS and a molecular weight of 437.37 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]-hydroxymethyl]sulfanyl dihydrogen phosphate.

Molecular Properties

Compound Name[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]-hydroxymethyl]sulfanyl dihydrogen phosphate
PubChem CID123591296
Molecular FormulaC13H20N5O8PS
Molecular Weight437.37 g/mol
Exact Mass437.08
IUPAC Name[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]-hydroxymethyl]sulfanyl dihydrogen phosphate
SMILESCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](C(O)SOP(=O)(O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H20N5O8PS/c1-2-3-14-10-6-11(16-4-15-10)18(5-17-6)12-8(20)7(19)9(25-12)13(21)28-26-27(22,23)24/h4-5,7-9,12-13,19-21H,2-3H2,1H3,(H,14,15,16)(H2,22,23,24)/t7-,8+,9-,12+,13?/m0/s1
InChIKeyZEXDCDWNVWZFRT-XWUUDUPGSA-N
XLogP-0.66
TPSA192.31 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500437.37
LogP ≤ 5-0.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]methyl sulfamate
CID 70689548
[[(2S,3S,4R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-methylsulfonylmethyl]phosphonic acid
CID 172764224
[[(2R,3R,5R)-3,4-dihydroxy-5-[6-[6-(methylamino)hexylamino]purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 154589639
[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]-hydroxymethyl]-dibutylphosphinothioyloxyphosphinic acid
CID 88716126
[(2R,3S,4R,5R)-5-[6-(4-aminobutylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 11258605
sodium;1-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]pentyl dihydrogen phosphate;chloride
CID 175500929
[[(2R,3R,4S)-3,4-dihydroxypyrrolidin-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-[6-(hexylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 10919227
[(2R,3S,4R,5R)-5-[6-(8-acetamidooctylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 90680272
2-amino-4-[[5-[6-(butylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid
CID 59738112
[[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(pentan-2-ylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 44755125
2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 23276410
[[(2R,3S,4R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 46875286

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]-hydroxymethyl]sulfanyl dihydrogen phosphate?
The IUPAC name of [[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]-hydroxymethyl]sulfanyl dihydrogen phosphate (CID 123591296) is [[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]-hydroxymethyl]sulfanyl dihydrogen phosphate.
What is the SMILES notation for [[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]-hydroxymethyl]sulfanyl dihydrogen phosphate?
The canonical SMILES for [[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]-hydroxymethyl]sulfanyl dihydrogen phosphate is CCCNc1ncnc2c1ncn2[C@@H]1O[C@H](C(O)SOP(=O)(O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of [[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]-hydroxymethyl]sulfanyl dihydrogen phosphate?
The InChIKey is ZEXDCDWNVWZFRT-XWUUDUPGSA-N. The full InChI is InChI=1S/C13H20N5O8PS/c1-2-3-14-10-6-11(16-4-15-10)18(5-17-6)12-8(20)7(19)9(25-12)13(21)28-26-27(22,23)24/h4-5,7-9,12-13,19-21H,2-3H2,1H3,(H,14,15,16)(H2,22,23,24)/t7-,8+,9-,12+,13?/m0/s1.
What are the key properties of [[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]-hydroxymethyl]sulfanyl dihydrogen phosphate?
[[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]-hydroxymethyl]sulfanyl dihydrogen phosphate has a molecular weight of 437.37 g/mol, XLogP of -0.66, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,3S,4R,5R)-3,4-dihydroxy-5-[6-(propylamino)purin-9-yl]oxolan-2-yl]-hydroxymethyl]sulfanyl dihydrogen phosphate is sourced from PubChem (CID 123591296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).