(1R,2R,3S,4R,5S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol

C16H22ClN5O2 — CID 70681088

IUPAC(1R,2R,3S,4R,5S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESCCC(CC)Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIInChI=1S/C16H22ClN5O2/c1-3-7(4-2)19-14-10-15(21-16(17)20-14)22(6-18-10)11-8-5-9(8)12(23)13(11)24/h6-9,11-13,23-24H,3-5H2,1-2H3,(H,19,20,21)/t8-,9+,11+,12+,13-/m0/s1
InChIKeySKWTZWKZAJNAQW-AMGFRPDHSA-N
MW351.84 g/mol
LogP1.99
Rot. Bonds5

About (1R,2R,3S,4R,5S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol

(1R,2R,3S,4R,5S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol (PubChem CID 70681088) has the molecular formula C16H22ClN5O2 and a molecular weight of 351.84 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
PubChem CID70681088
Molecular FormulaC16H22ClN5O2
Molecular Weight351.84 g/mol
Exact Mass351.15
IUPAC Name(1R,2R,3S,4R,5S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol
SMILESCCC(CC)Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21
InChIInChI=1S/C16H22ClN5O2/c1-3-7(4-2)19-14-10-15(21-16(17)20-14)22(6-18-10)11-8-5-9(8)12(23)13(11)24/h6-9,11-13,23-24H,3-5H2,1-2H3,(H,19,20,21)/t8-,9+,11+,12+,13-/m0/s1
InChIKeySKWTZWKZAJNAQW-AMGFRPDHSA-N
XLogP1.99
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The IUPAC name of (1R,2R,3S,4R,5S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol (CID 70681088) is (1R,2R,3S,4R,5S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol.
What is the SMILES notation for (1R,2R,3S,4R,5S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The canonical SMILES for (1R,2R,3S,4R,5S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol is CCC(CC)Nc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21.
What is the InChIKey of (1R,2R,3S,4R,5S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
The InChIKey is SKWTZWKZAJNAQW-AMGFRPDHSA-N. The full InChI is InChI=1S/C16H22ClN5O2/c1-3-7(4-2)19-14-10-15(21-16(17)20-14)22(6-18-10)11-8-5-9(8)12(23)13(11)24/h6-9,11-13,23-24H,3-5H2,1-2H3,(H,19,20,21)/t8-,9+,11+,12+,13-/m0/s1.
What are the key properties of (1R,2R,3S,4R,5S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol?
(1R,2R,3S,4R,5S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol has a molecular weight of 351.84 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol is sourced from PubChem (CID 70681088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).