CID 6331237

C10H17N2NaO8P — CID 6331237

IUPAC—
SMILESCc1cn(C(CO)OC(CO)CP(=O)(O)O)c(=O)[nH]c1=O.[Na]
InChIInChI=1S/C10H17N2O8P.Na/c1-6-2-12(10(16)11-9(6)15)8(4-14)20-7(3-13)5-21(17,18)19;/h2,7-8,13-14H,3-5H2,1H3,(H,11,15,16)(H2,17,18,19);
InChIKeyLIGPTCUIIQGSAT-UHFFFAOYSA-N
MW347.22 g/mol
LogP-2.49
Rot. Bonds7

About CID 6331237

CID 6331237 (PubChem CID 6331237) has the molecular formula C10H17N2NaO8P and a molecular weight of 347.22 g/mol.

Molecular Properties

Compound NameCID 6331237
PubChem CID6331237
Molecular FormulaC10H17N2NaO8P
Molecular Weight347.22 g/mol
Exact Mass347.06
IUPAC Name—
SMILESCc1cn(C(CO)OC(CO)CP(=O)(O)O)c(=O)[nH]c1=O.[Na]
InChIInChI=1S/C10H17N2O8P.Na/c1-6-2-12(10(16)11-9(6)15)8(4-14)20-7(3-13)5-21(17,18)19;/h2,7-8,13-14H,3-5H2,1H3,(H,11,15,16)(H2,17,18,19);
InChIKeyLIGPTCUIIQGSAT-UHFFFAOYSA-N
XLogP-2.49
TPSA162.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 5-2.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-[(3R)-1-hydroxy-3-(methylamino)butan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
CID 174006559
2-[3-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]-2-phosphonoacetic acid
CID 130276120
1-[1-[(2S)-1,4-dihydroxy-3,3-dimethylbutan-2-yl]oxyethyl]-5-methylpyrimidine-2,4-dione
CID 70899020
dimethylamino-[(2S)-2-[(1R)-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]butoxy]-oxophosphanium
CID 166821516
[(2S)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-propan-2-yloxypropoxy]-propan-2-ylphosphinic acid
CID 176853308
1-[2-hydroxy-1-[(2R)-1-hydroxybutan-2-yl]oxyethyl]pyrimidine-2,4-dione
CID 160757174
propyl 3-ethoxy-3-(5-methyl-2,4-dioxopyrimidin-1-yl)propanoate
CID 11543758
[2-[(5-methyl-2,4-dioxopyrimidin-1-yl)methyl]-3-(phosphonomethoxy)propoxy]methylphosphonic acid
CID 23628543
[3-[(2R)-1-hydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-oxobutan-2-yl]oxy-2,4-dimethylpentan-3-yl]phosphonic acid
CID 66781120
[(6R,7R)-5,6-dihydroxy-7-methoxy-3-methyl-7-(5-methyl-2,4-dioxopyrimidin-1-yl)heptan-3-yl]oxy-(2-hydroxypropan-2-yl)phosphinic acid
CID 126545524
[3,4-dihydroxy-2-[1-(5-methyl-2,4-dioxopyrimidin-1-yl)ethoxy]butoxy]-[[hydroxy(methyl)phosphanyl]methyl]phosphinous acid
CID 153405660
1-[(2R,3R)-2,3-dihydroxy-4-(5-methyl-2,4-dioxopyrimidin-1-yl)butyl]-5-methylpyrimidine-2,4-dione
CID 24752409

Frequently Asked Questions

What is the IUPAC name of CID 6331237?
The IUPAC name of CID 6331237 (CID 6331237) is not available.
What is the SMILES notation for CID 6331237?
The canonical SMILES for CID 6331237 is Cc1cn(C(CO)OC(CO)CP(=O)(O)O)c(=O)[nH]c1=O.[Na].
What is the InChIKey of CID 6331237?
The InChIKey is LIGPTCUIIQGSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O8P.Na/c1-6-2-12(10(16)11-9(6)15)8(4-14)20-7(3-13)5-21(17,18)19;/h2,7-8,13-14H,3-5H2,1H3,(H,11,15,16)(H2,17,18,19);.
What are the key properties of CID 6331237?
CID 6331237 has a molecular weight of 347.22 g/mol, XLogP of -2.49, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6331237 is sourced from PubChem (CID 6331237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).