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

C13H16ClN5O4 — CID 87823081

IUPAC(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC2CC2)C(O)C1O
InChIInChI=1S/C13H16ClN5O4/c14-13-17-10(15)7-11(18-13)19(4-16-7)12-9(21)8(20)6(23-12)3-22-5-1-2-5/h4-6,8-9,12,20-21H,1-3H2,(H2,15,17,18)/t6-,8?,9?,12-/m1/s1
InChIKeyNISIMUBLAKINBA-YEFCAQKCSA-N
MW341.76 g/mol
LogP-0.14
Rot. Bonds4

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

(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol (PubChem CID 87823081) has the molecular formula C13H16ClN5O4 and a molecular weight of 341.76 g/mol. Its IUPAC name is (2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol
PubChem CID87823081
Molecular FormulaC13H16ClN5O4
Molecular Weight341.76 g/mol
Exact Mass341.09
IUPAC Name(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC2CC2)C(O)C1O
InChIInChI=1S/C13H16ClN5O4/c14-13-17-10(15)7-11(18-13)19(4-16-7)12-9(21)8(20)6(23-12)3-22-5-1-2-5/h4-6,8-9,12,20-21H,1-3H2,(H2,15,17,18)/t6-,8?,9?,12-/m1/s1
InChIKeyNISIMUBLAKINBA-YEFCAQKCSA-N
XLogP-0.14
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.76
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol with MolForge

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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,4S,5S)-2-(6-amino-2-chloropurin-9-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 89189091
[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl nitrate
CID 59789638
(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,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl propanoate
CID 22808534
[2-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-oxoethyl]phosphonic acid
CID 146474585
[(1R)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid;[(1S)-1-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 158850361
[1-[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-ethoxy-2-oxoethyl]phosphonic acid
CID 118469542
[[5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 1549
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-phosphonoacetic acid
CID 118478549
CID 172652995
CID 172652995

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol (CID 87823081) is (2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC2CC2)C(O)C1O.
What is the InChIKey of (2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol?
The InChIKey is NISIMUBLAKINBA-YEFCAQKCSA-N. The full InChI is InChI=1S/C13H16ClN5O4/c14-13-17-10(15)7-11(18-13)19(4-16-7)12-9(21)8(20)6(23-12)3-22-5-1-2-5/h4-6,8-9,12,20-21H,1-3H2,(H2,15,17,18)/t6-,8?,9?,12-/m1/s1.
What are the key properties of (2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol?
(2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol has a molecular weight of 341.76 g/mol, XLogP of -0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-(6-amino-2-chloropurin-9-yl)-5-(cyclopropyloxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 87823081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).