3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid

C22H36N3O8P — CID 126639665

IUPAC3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid
SMILESCCC(CC)(C[C@H]1O[C@@H](n2cc3cc(C)[nH]c3nc2=O)[C@H](O)[C@@H]1O)OP(=O)(O)C(O)(CC)CC
InChIInChI=1S/C22H36N3O8P/c1-6-21(7-2,33-34(30,31)22(29,8-3)9-4)11-15-16(26)17(27)19(32-15)25-12-14-10-13(5)23-18(14)24-20(25)28/h10,12,15-17,19,26-27,29H,6-9,11H2,1-5H3,(H,30,31)(H,23,24,28)/t15-,16-,17-,19-/m1/s1
InChIKeyRNXYEFSOVCBZDM-YWTNHNAXSA-N
MW501.52 g/mol
LogP2.31
Rot. Bonds10

About 3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid

3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid (PubChem CID 126639665) has the molecular formula C22H36N3O8P and a molecular weight of 501.52 g/mol. Its IUPAC name is 3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid.

Molecular Properties

Compound Name3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid
PubChem CID126639665
Molecular FormulaC22H36N3O8P
Molecular Weight501.52 g/mol
Exact Mass501.22
IUPAC Name3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid
SMILESCCC(CC)(C[C@H]1O[C@@H](n2cc3cc(C)[nH]c3nc2=O)[C@H](O)[C@@H]1O)OP(=O)(O)C(O)(CC)CC
InChIInChI=1S/C22H36N3O8P/c1-6-21(7-2,33-34(30,31)22(29,8-3)9-4)11-15-16(26)17(27)19(32-15)25-12-14-10-13(5)23-18(14)24-20(25)28/h10,12,15-17,19,26-27,29H,6-9,11H2,1-5H3,(H,30,31)(H,23,24,28)/t15-,16-,17-,19-/m1/s1
InChIKeyRNXYEFSOVCBZDM-YWTNHNAXSA-N
XLogP2.31
TPSA167.13 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.52
LogP ≤ 52.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid?
The IUPAC name of 3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid (CID 126639665) is 3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid.
What is the SMILES notation for 3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid?
The canonical SMILES for 3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid is CCC(CC)(C[C@H]1O[C@@H](n2cc3cc(C)[nH]c3nc2=O)[C@H](O)[C@@H]1O)OP(=O)(O)C(O)(CC)CC.
What is the InChIKey of 3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid?
The InChIKey is RNXYEFSOVCBZDM-YWTNHNAXSA-N. The full InChI is InChI=1S/C22H36N3O8P/c1-6-21(7-2,33-34(30,31)22(29,8-3)9-4)11-15-16(26)17(27)19(32-15)25-12-14-10-13(5)23-18(14)24-20(25)28/h10,12,15-17,19,26-27,29H,6-9,11H2,1-5H3,(H,30,31)(H,23,24,28)/t15-,16-,17-,19-/m1/s1.
What are the key properties of 3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid?
3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid has a molecular weight of 501.52 g/mol, XLogP of 2.31, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-methyl-2-oxo-7H-pyrrolo[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl]pentan-3-yloxy-(3-hydroxypentan-3-yl)phosphinic acid is sourced from PubChem (CID 126639665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).