CID 87536739

C10H19N5O14P3Se — CID 87536739

IUPAC—
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.O=P(O)(O)O.O=P(O)(O)[Se]
InChIInChI=1S/C10H14N5O7P.H3O4P.H2O3PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;1-5(2,3)4;1-4(2,3)5/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);(H3,1,2,3,4);(H2,1,2,3)/t4-,6-,7-,10-;;/m1../s1
InChIKeySBGKFBBUQHJPOQ-IDIVVRGQSA-N
MW605.16 g/mol
LogP-3.54
Rot. Bonds4

About CID 87536739

CID 87536739 (PubChem CID 87536739) has the molecular formula C10H19N5O14P3Se and a molecular weight of 605.16 g/mol.

Molecular Properties

Compound NameCID 87536739
PubChem CID87536739
Molecular FormulaC10H19N5O14P3Se
Molecular Weight605.16 g/mol
Exact Mass605.93
IUPAC Name—
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.O=P(O)(O)O.O=P(O)(O)[Se]
InChIInChI=1S/C10H14N5O7P.H3O4P.H2O3PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;1-5(2,3)4;1-4(2,3)5/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);(H3,1,2,3,4);(H2,1,2,3)/t4-,6-,7-,10-;;/m1../s1
InChIKeySBGKFBBUQHJPOQ-IDIVVRGQSA-N
XLogP-3.54
TPSA321.36 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500605.16
LogP ≤ 5-3.54
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
CID 131877550
CID 131877550
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
sodium;[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;dihydrate
CID 173169583
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride;hydrate
CID 154804299
[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 14474987
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57357944
[3-amino-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 5229910
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 67908290
[[(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,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274

Frequently Asked Questions

What is the IUPAC name of CID 87536739?
The IUPAC name of CID 87536739 (CID 87536739) is not available.
What is the SMILES notation for CID 87536739?
The canonical SMILES for CID 87536739 is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O.O=P(O)(O)O.O=P(O)(O)[Se].
What is the InChIKey of CID 87536739?
The InChIKey is SBGKFBBUQHJPOQ-IDIVVRGQSA-N. The full InChI is InChI=1S/C10H14N5O7P.H3O4P.H2O3PSe/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;1-5(2,3)4;1-4(2,3)5/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);(H3,1,2,3,4);(H2,1,2,3)/t4-,6-,7-,10-;;/m1../s1.
What are the key properties of CID 87536739?
CID 87536739 has a molecular weight of 605.16 g/mol, XLogP of -3.54, 4 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87536739 is sourced from PubChem (CID 87536739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).