CID 137263955

C10H15N5Na3O10P2 — CID 137263955

IUPAC—
SMILES[H]/N=c1\nc([3H])[nH]c2c1nc([3H])n2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.[Na].[Na].[Na]
InChIInChI=1S/C10H15N5O10P2.3Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;;/t4-,6-,7-,10-;;;/m1.../s1/i2T,3T;;;
InChIKeyVJZLETZZUNQROW-PPJGGCEGSA-N
MW500.19 g/mol
LogP-3.06
Rot. Bonds6

About CID 137263955

CID 137263955 (PubChem CID 137263955) has the molecular formula C10H15N5Na3O10P2 and a molecular weight of 500.19 g/mol.

Molecular Properties

Compound NameCID 137263955
PubChem CID137263955
Molecular FormulaC10H15N5Na3O10P2
Molecular Weight500.19 g/mol
Exact Mass500.02
IUPAC Name—
SMILES[H]/N=c1\nc([3H])[nH]c2c1nc([3H])n2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.[Na].[Na].[Na]
InChIInChI=1S/C10H15N5O10P2.3Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;;/t4-,6-,7-,10-;;;/m1.../s1/i2T,3T;;;
InChIKeyVJZLETZZUNQROW-PPJGGCEGSA-N
XLogP-3.06
TPSA233.33 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500500.19
LogP ≤ 5-3.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,4R)-5-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]-6-iminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 6852028
[(2S,3R,4S,5S)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 174819933
[[(2R,3R,5R)-3,4-dihydroxy-5-(2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 123833289
[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71776356
[(2R,3S,4R)-5-(2-amino-6-sulfanylidene-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 3035439
[[(2R,3S,4R,5R)-5-[1-[(2R,3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-iminopurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 140543822
[(2R,3S,4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 25323044
[(2R,5R)-5-[4-amino-5-(hydroxymethyl)-2-oxopyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 89396858
sodium [3,4-dihydroxy-5-(6-imino-7H-purin-3-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 135502120
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706

Frequently Asked Questions

What is the IUPAC name of CID 137263955?
The IUPAC name of CID 137263955 (CID 137263955) is not available.
What is the SMILES notation for CID 137263955?
The canonical SMILES for CID 137263955 is [H]/N=c1\nc([3H])[nH]c2c1nc([3H])n2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O.[Na].[Na].[Na].
What is the InChIKey of CID 137263955?
The InChIKey is VJZLETZZUNQROW-PPJGGCEGSA-N. The full InChI is InChI=1S/C10H15N5O10P2.3Na/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20;;;/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20);;;/t4-,6-,7-,10-;;;/m1.../s1/i2T,3T;;;.
What are the key properties of CID 137263955?
CID 137263955 has a molecular weight of 500.19 g/mol, XLogP of -3.06, 6 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137263955 is sourced from PubChem (CID 137263955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).