prop-2-enyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C22H27N6O7P — CID 134215241

IUPACprop-2-enyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC=CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C22H27N6O7P/c1-3-9-32-22(30)14(2)27-36(31,35-15-7-5-4-6-8-15)33-11-17-16(29)10-18(34-17)28-13-26-19-20(23)24-12-25-21(19)28/h3-8,12-14,16-18,29H,1,9-11H2,2H3,(H,27,31)(H2,23,24,25)/t14-,16-,17+,18+,36-/m0/s1
InChIKeyZNCDNXQIWPTZOZ-QZIFRADZSA-N
MW518.47 g/mol
LogP1.97
Rot. Bonds11

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

prop-2-enyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 134215241) has the molecular formula C22H27N6O7P and a molecular weight of 518.47 g/mol. Its IUPAC name is prop-2-enyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Nameprop-2-enyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
PubChem CID134215241
Molecular FormulaC22H27N6O7P
Molecular Weight518.47 g/mol
Exact Mass518.17
IUPAC Nameprop-2-enyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
SMILESC=CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O)Oc1ccccc1
InChIInChI=1S/C22H27N6O7P/c1-3-9-32-22(30)14(2)27-36(31,35-15-7-5-4-6-8-15)33-11-17-16(29)10-18(34-17)28-13-26-19-20(23)24-12-25-21(19)28/h3-8,12-14,16-18,29H,1,9-11H2,2H3,(H,27,31)(H2,23,24,25)/t14-,16-,17+,18+,36-/m0/s1
InChIKeyZNCDNXQIWPTZOZ-QZIFRADZSA-N
XLogP1.97
TPSA172.94 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one
CID 169427831
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
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
2-ethylbutyl (2S)-2-[[[(2S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 176945058
methyl (2S)-2-[[[(2R,3S,5R)-3-fluoro-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 10896463
methyl (2S)-2-[[[(2S,4S,5R)-5-(6-aminopurin-9-yl)-4-fluorooxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 155679792
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 88971157
propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-azido-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 90444951
prop-2-enyl (2S)-2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy-phenoxyphosphoryl]amino]propanoate
CID 134219056
propan-2-yl (2R)-2-[[[(2R,3S)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118119745

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of prop-2-enyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 134215241) is prop-2-enyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for prop-2-enyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for prop-2-enyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is C=CCOC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O)Oc1ccccc1.
What is the InChIKey of prop-2-enyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
The InChIKey is ZNCDNXQIWPTZOZ-QZIFRADZSA-N. The full InChI is InChI=1S/C22H27N6O7P/c1-3-9-32-22(30)14(2)27-36(31,35-15-7-5-4-6-8-15)33-11-17-16(29)10-18(34-17)28-13-26-19-20(23)24-12-25-21(19)28/h3-8,12-14,16-18,29H,1,9-11H2,2H3,(H,27,31)(H2,23,24,25)/t14-,16-,17+,18+,36-/m0/s1.
What are the key properties of prop-2-enyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?
prop-2-enyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 518.47 g/mol, XLogP of 1.97, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S)-2-[[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 134215241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).