[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-(prop-2-enoylamino)ethyl hydrogen phosphate

C15H21N6O7P — CID 136994240

IUPAC[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-(prop-2-enoylamino)ethyl hydrogen phosphate
SMILESC=CC(=O)NCCOP(=O)(O)OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C15H21N6O7P/c1-2-10(22)17-5-6-26-29(24,25)27-7-9-3-4-11(28-9)21-8-18-12-13(21)19-15(16)20-14(12)23/h2,8-9,11H,1,3-7H2,(H,17,22)(H,24,25)(H3,16,19,20,23)/t9-,11+/m0/s1
InChIKeyJVCULVNMELSZSR-GXSJLCMTSA-N
MW428.34 g/mol
LogP-0.18
Rot. Bonds9

About [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-(prop-2-enoylamino)ethyl hydrogen phosphate

[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-(prop-2-enoylamino)ethyl hydrogen phosphate (PubChem CID 136994240) has the molecular formula C15H21N6O7P and a molecular weight of 428.34 g/mol. Its IUPAC name is [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-(prop-2-enoylamino)ethyl hydrogen phosphate.

Molecular Properties

Compound Name[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-(prop-2-enoylamino)ethyl hydrogen phosphate
PubChem CID136994240
Molecular FormulaC15H21N6O7P
Molecular Weight428.34 g/mol
Exact Mass428.12
IUPAC Name[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-(prop-2-enoylamino)ethyl hydrogen phosphate
SMILESC=CC(=O)NCCOP(=O)(O)OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C15H21N6O7P/c1-2-10(22)17-5-6-26-29(24,25)27-7-9-3-4-11(28-9)21-8-18-12-13(21)19-15(16)20-14(12)23/h2,8-9,11H,1,3-7H2,(H,17,22)(H,24,25)(H3,16,19,20,23)/t9-,11+/m0/s1
InChIKeyJVCULVNMELSZSR-GXSJLCMTSA-N
XLogP-0.18
TPSA183.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.34
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate
CID 155014470
[[(2S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136722914
sodium [[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135445714
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl 2-[(2-chloroacetyl)amino]ethyl hydrogen phosphate
CID 136994261
[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-N-[2-[(2-chloroacetyl)amino]ethoxy-hydroxyphosphoryl]-N-[(2S)-1-oxo-1-(2-propylpentoxy)propan-2-yl]phosphonamidic acid
CID 155014448
[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 137081386
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl carbamate
CID 136645485
[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid
CID 170608283
2-amino-9-[5-(methylphosphanyloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 142386439
[(2R,3S,6R)-6-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxan-2-yl]methyl dihydrogen phosphate
CID 137350163
[[(2R,3S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 170295522
2-amino-9-[(2R,5S)-5-(hydrazinylmethyl)oxolan-2-yl]-1H-purin-6-one
CID 137213095

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-(prop-2-enoylamino)ethyl hydrogen phosphate?
The IUPAC name of [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-(prop-2-enoylamino)ethyl hydrogen phosphate (CID 136994240) is [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-(prop-2-enoylamino)ethyl hydrogen phosphate.
What is the SMILES notation for [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-(prop-2-enoylamino)ethyl hydrogen phosphate?
The canonical SMILES for [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-(prop-2-enoylamino)ethyl hydrogen phosphate is C=CC(=O)NCCOP(=O)(O)OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]c(N)nc32)O1.
What is the InChIKey of [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-(prop-2-enoylamino)ethyl hydrogen phosphate?
The InChIKey is JVCULVNMELSZSR-GXSJLCMTSA-N. The full InChI is InChI=1S/C15H21N6O7P/c1-2-10(22)17-5-6-26-29(24,25)27-7-9-3-4-11(28-9)21-8-18-12-13(21)19-15(16)20-14(12)23/h2,8-9,11H,1,3-7H2,(H,17,22)(H,24,25)(H3,16,19,20,23)/t9-,11+/m0/s1.
What are the key properties of [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-(prop-2-enoylamino)ethyl hydrogen phosphate?
[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-(prop-2-enoylamino)ethyl hydrogen phosphate has a molecular weight of 428.34 g/mol, XLogP of -0.18, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl 2-(prop-2-enoylamino)ethyl hydrogen phosphate is sourced from PubChem (CID 136994240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).