N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]-N-ethylformamide

C24H27N9O5 — CID 87600048

IUPACN-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]-N-ethylformamide
SMILESCCN(C=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(-c4[nH]ncc4-c4ccncc4)nc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H27N9O5/c1-2-32(12-34)23-18(35)19(36)24(38-23)33-11-26-17-21(28-14-5-8-37-10-14)29-20(30-22(17)33)16-15(9-27-31-16)13-3-6-25-7-4-13/h3-4,6-7,9,11-12,14,18-19,23-24,35-36H,2,5,8,10H2,1H3,(H,27,31)(H,28,29,30)/t14-,18-,19+,23+,24-/m1/s1
InChIKeyOXLXYFSOIPJTCS-UTWXSXBMSA-N
MW521.54 g/mol
LogP0.53
Rot. Bonds8

About N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]-N-ethylformamide

N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]-N-ethylformamide (PubChem CID 87600048) has the molecular formula C24H27N9O5 and a molecular weight of 521.54 g/mol. Its IUPAC name is N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]-N-ethylformamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]-N-ethylformamide
PubChem CID87600048
Molecular FormulaC24H27N9O5
Molecular Weight521.54 g/mol
Exact Mass521.21
IUPAC NameN-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]-N-ethylformamide
SMILESCCN(C=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(-c4[nH]ncc4-c4ccncc4)nc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C24H27N9O5/c1-2-32(12-34)23-18(35)19(36)24(38-23)33-11-26-17-21(28-14-5-8-37-10-14)29-20(30-22(17)33)16-15(9-27-31-16)13-3-6-25-7-4-13/h3-4,6-7,9,11-12,14,18-19,23-24,35-36H,2,5,8,10H2,1H3,(H,27,31)(H,28,29,30)/t14-,18-,19+,23+,24-/m1/s1
InChIKeyOXLXYFSOIPJTCS-UTWXSXBMSA-N
XLogP0.53
TPSA176.43 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]-N-ethylformamide?
The IUPAC name of N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]-N-ethylformamide (CID 87600048) is N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]-N-ethylformamide.
What is the SMILES notation for N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]-N-ethylformamide?
The canonical SMILES for N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]-N-ethylformamide is CCN(C=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)nc(-c4[nH]ncc4-c4ccncc4)nc32)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]-N-ethylformamide?
The InChIKey is OXLXYFSOIPJTCS-UTWXSXBMSA-N. The full InChI is InChI=1S/C24H27N9O5/c1-2-32(12-34)23-18(35)19(36)24(38-23)33-11-26-17-21(28-14-5-8-37-10-14)29-20(30-22(17)33)16-15(9-27-31-16)13-3-6-25-7-4-13/h3-4,6-7,9,11-12,14,18-19,23-24,35-36H,2,5,8,10H2,1H3,(H,27,31)(H,28,29,30)/t14-,18-,19+,23+,24-/m1/s1.
What are the key properties of N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]-N-ethylformamide?
N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]-N-ethylformamide has a molecular weight of 521.54 g/mol, XLogP of 0.53, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5R)-3,4-dihydroxy-5-[6-[[(3R)-oxolan-3-yl]amino]-2-(4-pyridin-4-yl-1H-pyrazol-5-yl)purin-9-yl]oxolan-2-yl]-N-ethylformamide is sourced from PubChem (CID 87600048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).