(2S,4R,5R)-4-hydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-N'-methyl-3-methylideneoxolane-2-carbohydrazide

C24H25N9O4 — CID 167153167

IUPAC(2S,4R,5R)-4-hydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-N'-methyl-3-methylideneoxolane-2-carbohydrazide
SMILESC=C1[C@@H](C(=O)NNC)O[C@@H](n2cnc3c(NCc4ccccn4)nc(-c4cncc(OC)c4)nc32)[C@@H]1O
InChIInChI=1S/C24H25N9O4/c1-13-18(34)24(37-19(13)23(35)32-25-2)33-12-29-17-21(28-10-15-6-4-5-7-27-15)30-20(31-22(17)33)14-8-16(36-3)11-26-9-14/h4-9,11-12,18-19,24-25,34H,1,10H2,2-3H3,(H,32,35)(H,28,30,31)/t18-,19+,24-/m1/s1
InChIKeyLCFGPFMITVETBZ-YDIMBITNSA-N
MW503.52 g/mol
LogP0.97
Rot. Bonds8

About (2S,4R,5R)-4-hydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-N'-methyl-3-methylideneoxolane-2-carbohydrazide

(2S,4R,5R)-4-hydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-N'-methyl-3-methylideneoxolane-2-carbohydrazide (PubChem CID 167153167) has the molecular formula C24H25N9O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is (2S,4R,5R)-4-hydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-N'-methyl-3-methylideneoxolane-2-carbohydrazide.

Molecular Properties

Compound Name(2S,4R,5R)-4-hydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-N'-methyl-3-methylideneoxolane-2-carbohydrazide
PubChem CID167153167
Molecular FormulaC24H25N9O4
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC Name(2S,4R,5R)-4-hydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-N'-methyl-3-methylideneoxolane-2-carbohydrazide
SMILESC=C1[C@@H](C(=O)NNC)O[C@@H](n2cnc3c(NCc4ccccn4)nc(-c4cncc(OC)c4)nc32)[C@@H]1O
InChIInChI=1S/C24H25N9O4/c1-13-18(34)24(37-19(13)23(35)32-25-2)33-12-29-17-21(28-10-15-6-4-5-7-27-15)30-20(31-22(17)33)14-8-16(36-3)11-26-9-14/h4-9,11-12,18-19,24-25,34H,1,10H2,2-3H3,(H,32,35)(H,28,30,31)/t18-,19+,24-/m1/s1
InChIKeyLCFGPFMITVETBZ-YDIMBITNSA-N
XLogP0.97
TPSA161.23 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.52
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-4-hydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-N'-methyl-3-methylideneoxolane-2-carbohydrazide?
The IUPAC name of (2S,4R,5R)-4-hydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-N'-methyl-3-methylideneoxolane-2-carbohydrazide (CID 167153167) is (2S,4R,5R)-4-hydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-N'-methyl-3-methylideneoxolane-2-carbohydrazide.
What is the SMILES notation for (2S,4R,5R)-4-hydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-N'-methyl-3-methylideneoxolane-2-carbohydrazide?
The canonical SMILES for (2S,4R,5R)-4-hydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-N'-methyl-3-methylideneoxolane-2-carbohydrazide is C=C1[C@@H](C(=O)NNC)O[C@@H](n2cnc3c(NCc4ccccn4)nc(-c4cncc(OC)c4)nc32)[C@@H]1O.
What is the InChIKey of (2S,4R,5R)-4-hydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-N'-methyl-3-methylideneoxolane-2-carbohydrazide?
The InChIKey is LCFGPFMITVETBZ-YDIMBITNSA-N. The full InChI is InChI=1S/C24H25N9O4/c1-13-18(34)24(37-19(13)23(35)32-25-2)33-12-29-17-21(28-10-15-6-4-5-7-27-15)30-20(31-22(17)33)14-8-16(36-3)11-26-9-14/h4-9,11-12,18-19,24-25,34H,1,10H2,2-3H3,(H,32,35)(H,28,30,31)/t18-,19+,24-/m1/s1.
What are the key properties of (2S,4R,5R)-4-hydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-N'-methyl-3-methylideneoxolane-2-carbohydrazide?
(2S,4R,5R)-4-hydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-N'-methyl-3-methylideneoxolane-2-carbohydrazide has a molecular weight of 503.52 g/mol, XLogP of 0.97, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5R)-4-hydroxy-5-[2-(5-methoxy-3-pyridinyl)-6-(pyridin-2-ylmethylamino)purin-9-yl]-N'-methyl-3-methylideneoxolane-2-carbohydrazide is sourced from PubChem (CID 167153167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).