propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate

C23H31N6O7P — CID 174032595

IUPACpropan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)C(C)NP(=O)(Cc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1O
InChIInChI=1S/C23H31N6O7P/c1-13(2)35-22(32)14(3)28-37(33,11-15-7-5-4-6-8-15)34-10-17-16(30)9-18(36-17)29-12-25-19-20(29)26-23(24)27-21(19)31/h4-8,12-14,16-18,30H,9-11H2,1-3H3,(H,28,33)(H3,24,26,27,31)/t14?,16?,17-,18-,37?/m1/s1
InChIKeyOIYDINXLMNBCSM-PLJKIHKJSA-N
MW534.51 g/mol
LogP1.69
Rot. Bonds10

About propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate

propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate (PubChem CID 174032595) has the molecular formula C23H31N6O7P and a molecular weight of 534.51 g/mol. Its IUPAC name is propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate
PubChem CID174032595
Molecular FormulaC23H31N6O7P
Molecular Weight534.51 g/mol
Exact Mass534.20
IUPAC Namepropan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate
SMILESCC(C)OC(=O)C(C)NP(=O)(Cc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1O
InChIInChI=1S/C23H31N6O7P/c1-13(2)35-22(32)14(3)28-37(33,11-15-7-5-4-6-8-15)34-10-17-16(30)9-18(36-17)29-12-25-19-20(29)26-23(24)27-21(19)31/h4-8,12-14,16-18,30H,9-11H2,1-3H3,(H,28,33)(H3,24,26,27,31)/t14?,16?,17-,18-,37?/m1/s1
InChIKeyOIYDINXLMNBCSM-PLJKIHKJSA-N
XLogP1.69
TPSA183.68 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.51
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate with MolForge

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Related Compounds

propan-2-yl (2S)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 145314683
2-amino-9-[(2R,4R,5R)-4-hydroxy-5-[[naphthalen-1-yloxy-[[(2S)-3-oxobutan-2-yl]amino]phosphoryl]oxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 146688615
[(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
sodium [5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 155888686
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 135797841
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
sodium;[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate;hydrate
CID 135705227
[[(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,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137226754
[[(3R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 171699498
[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-sulfanylphosphinothioyl] phosphono hydrogen phosphate
CID 135430423

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate (CID 174032595) is propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate is CC(C)OC(=O)C(C)NP(=O)(Cc1ccccc1)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)CC1O.
What is the InChIKey of propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate?
The InChIKey is OIYDINXLMNBCSM-PLJKIHKJSA-N. The full InChI is InChI=1S/C23H31N6O7P/c1-13(2)35-22(32)14(3)28-37(33,11-15-7-5-4-6-8-15)34-10-17-16(30)9-18(36-17)29-12-25-19-20(29)26-23(24)27-21(19)31/h4-8,12-14,16-18,30H,9-11H2,1-3H3,(H,28,33)(H3,24,26,27,31)/t14?,16?,17-,18-,37?/m1/s1.
What are the key properties of propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate?
propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate has a molecular weight of 534.51 g/mol, XLogP of 1.69, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate is sourced from PubChem (CID 174032595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).