N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]acetamide

C14H21N6O8P — CID 11189657

IUPACN-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]acetamide
SMILESCCOP(=O)(NC(C)=O)OC[C@H]1O[C@@H](n2c(=O)[nH]c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H21N6O8P/c1-3-26-29(25,19-6(2)21)27-4-7-9(22)10(23)13(28-7)20-12-8(18-14(20)24)11(15)16-5-17-12/h5,7,9-10,13,22-23H,3-4H2,1-2H3,(H,18,24)(H2,15,16,17)(H,19,21,25)/t7-,9-,10-,13-,29?/m1/s1
InChIKeyYJLSVOBZRDSZAC-MQJQZHHKSA-N
MW432.33 g/mol
LogP-1.38
Rot. Bonds7

About N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]acetamide

N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]acetamide (PubChem CID 11189657) has the molecular formula C14H21N6O8P and a molecular weight of 432.33 g/mol. Its IUPAC name is N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]acetamide.

Molecular Properties

Compound NameN-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]acetamide
PubChem CID11189657
Molecular FormulaC14H21N6O8P
Molecular Weight432.33 g/mol
Exact Mass432.12
IUPAC NameN-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]acetamide
SMILESCCOP(=O)(NC(C)=O)OC[C@H]1O[C@@H](n2c(=O)[nH]c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H21N6O8P/c1-3-26-29(25,19-6(2)21)27-4-7-9(22)10(23)13(28-7)20-12-8(18-14(20)24)11(15)16-5-17-12/h5,7,9-10,13,22-23H,3-4H2,1-2H3,(H,18,24)(H2,15,16,17)(H,19,21,25)/t7-,9-,10-,13-,29?/m1/s1
InChIKeyYJLSVOBZRDSZAC-MQJQZHHKSA-N
XLogP-1.38
TPSA203.91 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.33
LogP ≤ 5-1.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-2-amino-N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]-3-methylpentanamide
CID 11454892
[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 50916646
ethyl (1Z)-N-[4-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butoxy]ethanimidate
CID 25183165
[(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 11046252
6-amino-9-[(2R,3R,4S,5R)-5-[[4-(2-ethoxyethylideneamino)oxybutyl-methylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-7H-purin-8-one
CID 87481696
[(2R,3S,4R,5R)-5-(6,8-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;N,N-diethylethanamine
CID 50916476
[(2R,3S,4R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 46875021
[(2R,3S,4R,5R)-5-(6-amino-8-ethylsulfanylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 73355991
[(2R,3S,4R,5R)-5-(6-amino-8-butoxypurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 10716945
[5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 137012424
[(2R,3S,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] [(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 175626169
propan-2-yl (2R)-2-[[[(2R,3S,4R,5R)-5-(6-amino-8-methylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 118119330

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]acetamide?
The IUPAC name of N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]acetamide (CID 11189657) is N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]acetamide.
What is the SMILES notation for N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]acetamide?
The canonical SMILES for N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]acetamide is CCOP(=O)(NC(C)=O)OC[C@H]1O[C@@H](n2c(=O)[nH]c3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]acetamide?
The InChIKey is YJLSVOBZRDSZAC-MQJQZHHKSA-N. The full InChI is InChI=1S/C14H21N6O8P/c1-3-26-29(25,19-6(2)21)27-4-7-9(22)10(23)13(28-7)20-12-8(18-14(20)24)11(15)16-5-17-12/h5,7,9-10,13,22-23H,3-4H2,1-2H3,(H,18,24)(H2,15,16,17)(H,19,21,25)/t7-,9-,10-,13-,29?/m1/s1.
What are the key properties of N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]acetamide?
N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]acetamide has a molecular weight of 432.33 g/mol, XLogP of -1.38, 7 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3S,4R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-ethoxyphosphoryl]acetamide is sourced from PubChem (CID 11189657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).