(3S)-3-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one

C20H25N6O6P — CID 169427831

IUPAC(3S)-3-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one
SMILESCC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1O)Oc1ccccc1
InChIInChI=1S/C20H25N6O6P/c1-12(13(2)27)25-33(29,32-14-6-4-3-5-7-14)30-9-16-15(28)8-17(31-16)26-11-24-18-19(21)22-10-23-20(18)26/h3-7,10-12,15-17,28H,8-9H2,1-2H3,(H,25,29)(H2,21,22,23)/t12-,15+,16+,17+,33?/m0/s1
InChIKeyNOKJNKZGAXFCLY-TUVNSDJOSA-N
MW476.43 g/mol
LogP1.83
Rot. Bonds9

About (3S)-3-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one

(3S)-3-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one (PubChem CID 169427831) has the molecular formula C20H25N6O6P and a molecular weight of 476.43 g/mol. Its IUPAC name is (3S)-3-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one.

Molecular Properties

Compound Name(3S)-3-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one
PubChem CID169427831
Molecular FormulaC20H25N6O6P
Molecular Weight476.43 g/mol
Exact Mass476.16
IUPAC Name(3S)-3-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one
SMILESCC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1O)Oc1ccccc1
InChIInChI=1S/C20H25N6O6P/c1-12(13(2)27)25-33(29,32-14-6-4-3-5-7-14)30-9-16-15(28)8-17(31-16)26-11-24-18-19(21)22-10-23-20(18)26/h3-7,10-12,15-17,28H,8-9H2,1-2H3,(H,25,29)(H2,21,22,23)/t12-,15+,16+,17+,33?/m0/s1
InChIKeyNOKJNKZGAXFCLY-TUVNSDJOSA-N
XLogP1.83
TPSA163.71 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.43
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3S)-3-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one with MolForge

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Launch Full Analysis

Related Compounds

prop-2-enyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 134215241
methyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 10896463
benzyl (2S)-2-[[[(4R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 165172903
benzyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 121373788
benzyl (2S)-2-[[[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 152891115
methyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 155679792
2-ethylbutyl (2S)-2-[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 176945058
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 155513201
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 88971157
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one?
The IUPAC name of (3S)-3-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one (CID 169427831) is (3S)-3-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one.
What is the SMILES notation for (3S)-3-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one?
The canonical SMILES for (3S)-3-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one is CC(=O)[C@H](C)NP(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1O)Oc1ccccc1.
What is the InChIKey of (3S)-3-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one?
The InChIKey is NOKJNKZGAXFCLY-TUVNSDJOSA-N. The full InChI is InChI=1S/C20H25N6O6P/c1-12(13(2)27)25-33(29,32-14-6-4-3-5-7-14)30-9-16-15(28)8-17(31-16)26-11-24-18-19(21)22-10-23-20(18)26/h3-7,10-12,15-17,28H,8-9H2,1-2H3,(H,25,29)(H2,21,22,23)/t12-,15+,16+,17+,33?/m0/s1.
What are the key properties of (3S)-3-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one?
(3S)-3-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one has a molecular weight of 476.43 g/mol, XLogP of 1.83, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one is sourced from PubChem (CID 169427831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).