1-[2-[[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-hydroxyethyl]-5-methyl-2-oxopyrimidin-4-olate

C14H17N7O9P- — CID 136772968

IUPAC1-[2-[[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-hydroxyethyl]-5-methyl-2-oxopyrimidin-4-olate
SMILESCc1cn(C(O)COP(=O)(O)OC(CO)n2cnc3c(=O)[nH]c(N)nc32)c(=O)nc1[O-]
InChIInChI=1S/C14H18N7O9P/c1-6-2-20(14(26)19-11(6)24)7(23)4-29-31(27,28)30-8(3-22)21-5-16-9-10(21)17-13(15)18-12(9)25/h2,5,7-8,22-23H,3-4H2,1H3,(H,27,28)(H,19,24,26)(H3,15,17,18,25)/p-1
InChIKeyLABMMLQGVZBYAI-UHFFFAOYSA-M
MW458.30 g/mol
LogP-2.54
Rot. Bonds8

About 1-[2-[[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-hydroxyethyl]-5-methyl-2-oxopyrimidin-4-olate

1-[2-[[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-hydroxyethyl]-5-methyl-2-oxopyrimidin-4-olate (PubChem CID 136772968) has the molecular formula C14H17N7O9P- and a molecular weight of 458.30 g/mol. Its IUPAC name is 1-[2-[[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-hydroxyethyl]-5-methyl-2-oxopyrimidin-4-olate.

Molecular Properties

Compound Name1-[2-[[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-hydroxyethyl]-5-methyl-2-oxopyrimidin-4-olate
PubChem CID136772968
Molecular FormulaC14H17N7O9P-
Molecular Weight458.30 g/mol
Exact Mass458.08
IUPAC Name1-[2-[[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-hydroxyethyl]-5-methyl-2-oxopyrimidin-4-olate
SMILESCc1cn(C(O)COP(=O)(O)OC(CO)n2cnc3c(=O)[nH]c(N)nc32)c(=O)nc1[O-]
InChIInChI=1S/C14H18N7O9P/c1-6-2-20(14(26)19-11(6)24)7(23)4-29-31(27,28)30-8(3-22)21-5-16-9-10(21)17-13(15)18-12(9)25/h2,5,7-8,22-23H,3-4H2,1H3,(H,27,28)(H,19,24,26)(H3,15,17,18,25)/p-1
InChIKeyLABMMLQGVZBYAI-UHFFFAOYSA-M
XLogP-2.54
TPSA243.76 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.30
LogP ≤ 5-2.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl] methyl hydrogen phosphate
CID 137148831
[3-[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] 2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]ethyl hydrogen phosphate
CID 146406792
[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-[[(2R,3R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxybutoxy]-hydroxyphosphinothioyl]oxybutoxy]-oxo-sulfanylphosphanium
CID 137208791
[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-[[[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methyl]phosphinic acid
CID 136994055
2-amino-9-(1-hydroxypropyl)-1H-purin-6-one
CID 137154787
2-amino-9-[(1S,4S)-4-(2-amino-6-oxo-1H-purin-9-yl)-1,4-dihydroxybutyl]-1H-purin-6-one
CID 136669333
2-amino-9-[1-[(2R)-1,3,4-trihydroxybutan-2-yl]oxyethyl]-1H-purin-6-one
CID 136502764
[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 135445733
[[(2S)-2-[(1R)-1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-3-hydroxypropyl]-hydroxyphosphoryl]oxy-N-[[[(2S)-2-[(1R)-1-(6-aminopurin-9-yl)-2-hydroxyethoxy]-3-hydroxypropoxy]-hydroxyphosphoryl]oxy-hydroxyphosphoryl]phosphonamidic acid
CID 137060453
[3-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxypropyl] phosphate
CID 176583496
[(2R)-2-[1-(2-amino-6-oxo-1H-purin-9-yl)-2-oxoethoxy]-3-oxopropyl] dihydrogen phosphate
CID 137192397
2-amino-9-[(2R,3R)-3,4-dihydroxy-2-methylbutyl]-1H-purin-6-one
CID 136756749

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-hydroxyethyl]-5-methyl-2-oxopyrimidin-4-olate?
The IUPAC name of 1-[2-[[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-hydroxyethyl]-5-methyl-2-oxopyrimidin-4-olate (CID 136772968) is 1-[2-[[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-hydroxyethyl]-5-methyl-2-oxopyrimidin-4-olate.
What is the SMILES notation for 1-[2-[[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-hydroxyethyl]-5-methyl-2-oxopyrimidin-4-olate?
The canonical SMILES for 1-[2-[[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-hydroxyethyl]-5-methyl-2-oxopyrimidin-4-olate is Cc1cn(C(O)COP(=O)(O)OC(CO)n2cnc3c(=O)[nH]c(N)nc32)c(=O)nc1[O-].
What is the InChIKey of 1-[2-[[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-hydroxyethyl]-5-methyl-2-oxopyrimidin-4-olate?
The InChIKey is LABMMLQGVZBYAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18N7O9P/c1-6-2-20(14(26)19-11(6)24)7(23)4-29-31(27,28)30-8(3-22)21-5-16-9-10(21)17-13(15)18-12(9)25/h2,5,7-8,22-23H,3-4H2,1H3,(H,27,28)(H,19,24,26)(H3,15,17,18,25)/p-1.
What are the key properties of 1-[2-[[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-hydroxyethyl]-5-methyl-2-oxopyrimidin-4-olate?
1-[2-[[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-hydroxyethyl]-5-methyl-2-oxopyrimidin-4-olate has a molecular weight of 458.30 g/mol, XLogP of -2.54, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(2-amino-6-oxo-1H-purin-9-yl)-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-hydroxyethyl]-5-methyl-2-oxopyrimidin-4-olate is sourced from PubChem (CID 136772968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).