CID 170845327

C10H14N5Na2O8P — CID 170845327

IUPAC—
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1.[Na].[Na]
InChIInChI=1S/C10H14N5O8P.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);;/t3-,5-,6-,9-;;/m1../s1
InChIKeyQURONYMSBFACSH-LGVAUZIVSA-N
MW409.20 g/mol
LogP-3.33
Rot. Bonds4

About CID 170845327

CID 170845327 (PubChem CID 170845327) has the molecular formula C10H14N5Na2O8P and a molecular weight of 409.20 g/mol.

Molecular Properties

Compound NameCID 170845327
PubChem CID170845327
Molecular FormulaC10H14N5Na2O8P
Molecular Weight409.20 g/mol
Exact Mass409.04
IUPAC Name—
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1.[Na].[Na]
InChIInChI=1S/C10H14N5O8P.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);;/t3-,5-,6-,9-;;/m1../s1
InChIKeyQURONYMSBFACSH-LGVAUZIVSA-N
XLogP-3.33
TPSA206.04 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.20
LogP ≤ 5-3.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[(3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135625234
CID 137179828
CID 137179828
Guanosine-3'-monophosphate disodium
CID 170847403
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluorooxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 155784041
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate;N-methylacetamide
CID 175693805
[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 135567331
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(2S,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-1H-purin-6-one
CID 136733780
2-amino-9-[(2R,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136594144
2-amino-9-[(2R,3R,4R,5R)-3-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137139921
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,4R,5R)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
CID 135923573

Frequently Asked Questions

What is the IUPAC name of CID 170845327?
The IUPAC name of CID 170845327 (CID 170845327) is not available.
What is the SMILES notation for CID 170845327?
The canonical SMILES for CID 170845327 is Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1.[Na].[Na].
What is the InChIKey of CID 170845327?
The InChIKey is QURONYMSBFACSH-LGVAUZIVSA-N. The full InChI is InChI=1S/C10H14N5O8P.2Na/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(23-24(19,20)21)5(17)3(1-16)22-9;;/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18);;/t3-,5-,6-,9-;;/m1../s1.
What are the key properties of CID 170845327?
CID 170845327 has a molecular weight of 409.20 g/mol, XLogP of -3.33, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170845327 is sourced from PubChem (CID 170845327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).