N-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide

C13H15Cl2N5O3 — CID 86622629

IUPACN-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H15Cl2N5O3/c1-2-7(21)17-5-3-6(10(23)9(5)22)20-4-16-8-11(14)18-13(15)19-12(8)20/h4-6,9-10,22-23H,2-3H2,1H3,(H,17,21)/t5-,6+,9+,10-/m0/s1
InChIKeyNMLBBLKBSDDLBB-ZRVLKLQWSA-N
MW360.20 g/mol
LogP0.69
Rot. Bonds3

About N-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide

N-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 86622629) has the molecular formula C13H15Cl2N5O3 and a molecular weight of 360.20 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide
PubChem CID86622629
Molecular FormulaC13H15Cl2N5O3
Molecular Weight360.20 g/mol
Exact Mass359.06
IUPAC NameN-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H15Cl2N5O3/c1-2-7(21)17-5-3-6(10(23)9(5)22)20-4-16-8-11(14)18-13(15)19-12(8)20/h4-6,9-10,22-23H,2-3H2,1H3,(H,17,21)/t5-,6+,9+,10-/m0/s1
InChIKeyNMLBBLKBSDDLBB-ZRVLKLQWSA-N
XLogP0.69
TPSA113.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide?
The IUPAC name of N-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide (CID 86622629) is N-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(Cl)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide?
The InChIKey is NMLBBLKBSDDLBB-ZRVLKLQWSA-N. The full InChI is InChI=1S/C13H15Cl2N5O3/c1-2-7(21)17-5-3-6(10(23)9(5)22)20-4-16-8-11(14)18-13(15)19-12(8)20/h4-6,9-10,22-23H,2-3H2,1H3,(H,17,21)/t5-,6+,9+,10-/m0/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide?
N-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 360.20 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 86622629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).