(2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol

C10H11Cl2N5O3 — CID 89189091

IUPAC(2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](O)C1O
InChIInChI=1S/C10H11Cl2N5O3/c11-1-3-5(18)6(19)9(20-3)17-2-14-4-7(13)15-10(12)16-8(4)17/h2-3,5-6,9,18-19H,1H2,(H2,13,15,16)/t3-,5-,6?,9-/m1/s1
InChIKeySLVRPUYTSVRHEI-BMWIRTBBSA-N
MW320.14 g/mol
LogP-0.08
Rot. Bonds2

About (2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol

(2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol (PubChem CID 89189091) has the molecular formula C10H11Cl2N5O3 and a molecular weight of 320.14 g/mol. Its IUPAC name is (2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol
PubChem CID89189091
Molecular FormulaC10H11Cl2N5O3
Molecular Weight320.14 g/mol
Exact Mass319.02
IUPAC Name(2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](O)C1O
InChIInChI=1S/C10H11Cl2N5O3/c11-1-3-5(18)6(19)9(20-3)17-2-14-4-7(13)15-10(12)16-8(4)17/h2-3,5-6,9,18-19H,1H2,(H2,13,15,16)/t3-,5-,6?,9-/m1/s1
InChIKeySLVRPUYTSVRHEI-BMWIRTBBSA-N
XLogP-0.08
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 6603778
(2R,3R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(fluoromethyl)oxolane-3,4-diol
CID 86627780
(2R,4R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;hydrate
CID 155885669
(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 87672546
(3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 134235464
(2R,3R,4S,5R)-2-(6-amino-2-chloropurin-9-yl)-5-methyloxolane-3,4-diol
CID 10039594
4-[(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butanamide
CID 123164013
(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol
CID 87823081
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate
CID 59789638
(2R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-chloro-2-(hydroxymethyl)oxolan-3-ol
CID 88559441
(2S,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-4-(18F)fluoro-5-(hydroxymethyl)oxolan-3-ol
CID 25241185
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate
CID 22808534

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol?
The IUPAC name of (2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol (CID 89189091) is (2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](O)C1O.
What is the InChIKey of (2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol?
The InChIKey is SLVRPUYTSVRHEI-BMWIRTBBSA-N. The full InChI is InChI=1S/C10H11Cl2N5O3/c11-1-3-5(18)6(19)9(20-3)17-2-14-4-7(13)15-10(12)16-8(4)17/h2-3,5-6,9,18-19H,1H2,(H2,13,15,16)/t3-,5-,6?,9-/m1/s1.
What are the key properties of (2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol?
(2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol has a molecular weight of 320.14 g/mol, XLogP of -0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol is sourced from PubChem (CID 89189091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).