(2R,3S,5R)-5-[6-(butylamino)-2-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

C14H20ClN5O3 — CID 10042975

IUPAC(2R,3S,5R)-5-[6-(butylamino)-2-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCCCCNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C14H20ClN5O3/c1-2-3-4-16-12-11-13(19-14(15)18-12)20(7-17-11)10-5-8(22)9(6-21)23-10/h7-10,21-22H,2-6H2,1H3,(H,16,18,19)/t8-,9+,10+/m0/s1
InChIKeyAHUPRCDPLAJPDR-IVZWLZJFSA-N
MW341.80 g/mol
LogP1.33
Rot. Bonds6

About (2R,3S,5R)-5-[6-(butylamino)-2-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5R)-5-[6-(butylamino)-2-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 10042975) has the molecular formula C14H20ClN5O3 and a molecular weight of 341.80 g/mol. Its IUPAC name is (2R,3S,5R)-5-[6-(butylamino)-2-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5R)-5-[6-(butylamino)-2-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID10042975
Molecular FormulaC14H20ClN5O3
Molecular Weight341.80 g/mol
Exact Mass341.13
IUPAC Name(2R,3S,5R)-5-[6-(butylamino)-2-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESCCCCNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C14H20ClN5O3/c1-2-3-4-16-12-11-13(19-14(15)18-12)20(7-17-11)10-5-8(22)9(6-21)23-10/h7-10,21-22H,2-6H2,1H3,(H,16,18,19)/t8-,9+,10+/m0/s1
InChIKeyAHUPRCDPLAJPDR-IVZWLZJFSA-N
XLogP1.33
TPSA105.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
(4S,5R)-5-[2-chloro-6-(propylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166028169
(2S,3R)-5-(2-amino-6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154723265
[(2R,3S,5R)-5-[2-amino-6-(propylamino)purin-9-yl]-3-fluorooxolan-2-yl]methanol
CID 67703963
(2S,3R,5S)-5-[6-chloro-2-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 87921719
2-ethyl-5-[6-(heptylamino)-2-phenylmethoxypurin-9-yl]oxolan-3-ol
CID 23586674
(2S,3R,5S)-5-[2-(4-butylanilino)-6-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 71461606
(2R,5R)-5-(6-benzylsulfanyl-2-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 176792273
(2R,3S,5R)-5-(6-chloropurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 10588282
[(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl nonanoate
CID 21140891
5-(6-amino-2-hydrazinylpurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154718024
[5-[2-amino-6-(propylamino)purin-9-yl]-3-azidooxolan-2-yl]methanol
CID 19875305

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-[6-(butylamino)-2-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5R)-5-[6-(butylamino)-2-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 10042975) is (2R,3S,5R)-5-[6-(butylamino)-2-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5R)-5-[6-(butylamino)-2-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5R)-5-[6-(butylamino)-2-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is CCCCNc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,5R)-5-[6-(butylamino)-2-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is AHUPRCDPLAJPDR-IVZWLZJFSA-N. The full InChI is InChI=1S/C14H20ClN5O3/c1-2-3-4-16-12-11-13(19-14(15)18-12)20(7-17-11)10-5-8(22)9(6-21)23-10/h7-10,21-22H,2-6H2,1H3,(H,16,18,19)/t8-,9+,10+/m0/s1.
What are the key properties of (2R,3S,5R)-5-[6-(butylamino)-2-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5R)-5-[6-(butylamino)-2-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 341.80 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5R)-5-[6-(butylamino)-2-chloropurin-9-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 10042975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).