Nelarabine

Name: Nelarabine — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₁H₁₅N₅O₅ — CID 3011155

💊View drug profile → nelarabine

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(2R,3S,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

SMILESCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O

InChIInChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1

InChIKeyIXOXBSCIXZEQEQ-UHTZMRCNSA-N

MW297.27 g/mol

LogP-1.97

Rot. Bonds3

About Nelarabine

Nelarabine (PubChem CID 3011155) has the molecular formula C₁₁H₁₅N₅O₅ and a molecular weight of 297.27 g/mol. Its IUPAC name is (2R,3S,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name	Nelarabine
PubChem CID	3011155
Molecular Formula	C₁₁H₁₅N₅O₅
Molecular Weight	297.27 g/mol
Exact Mass	297.11
IUPAC Name	(2R,3S,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILES	COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1
InChIKey	IXOXBSCIXZEQEQ-UHTZMRCNSA-N
XLogP	-1.97
TPSA	148.77 Å²
H-Bond Donors	4
H-Bond Acceptors	10
Rotatable Bonds	3
Heavy Atoms	21
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	297.27
LogP ≤ 5	-1.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Related Compounds

Frequently Asked Questions

What is the IUPAC name of Nelarabine?

The IUPAC name of Nelarabine (CID 3011155) is (2R,3S,4S,5R)-2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

What is the SMILES notation for Nelarabine?

The canonical SMILES for Nelarabine is COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of Nelarabine?

The InChIKey is IXOXBSCIXZEQEQ-UHTZMRCNSA-N. The full InChI is InChI=1S/C11H15N5O5/c1-20-9-5-8(14-11(12)15-9)16(3-13-5)10-7(19)6(18)4(2-17)21-10/h3-4,6-7,10,17-19H,2H2,1H3,(H2,12,14,15)/t4-,6-,7+,10-/m1/s1.

What are the key properties of Nelarabine?

Nelarabine has a molecular weight of 297.27 g/mol, XLogP of -1.97, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Nelarabine is sourced from PubChem (CID 3011155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules: N · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 3011155 — identifiers, structure, computed properties (public domain)
DrugCentral drug card 1892 — approved-drug record (CC BY-SA 4.0)

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