(2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol

C16H28N8O4 — CID 25231488

IUPAC(2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol
SMILESCNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)CCCCON)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H28N8O4/c1-19-16-22-10-13(17)20-8-21-14(10)24(16)15-12(26)11(25)9(28-15)7-23(2)5-3-4-6-27-18/h8-9,11-12,15,25-26H,3-7,18H2,1-2H3,(H,19,22)(H2,17,20,21)/t9-,11-,12-,15-/m1/s1
InChIKeyOYHQCPMJWIRLBY-SDBHATRESA-N
MW396.45 g/mol
LogP-1.33
Rot. Bonds9

About (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol (PubChem CID 25231488) has the molecular formula C16H28N8O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol
PubChem CID25231488
Molecular FormulaC16H28N8O4
Molecular Weight396.45 g/mol
Exact Mass396.22
IUPAC Name(2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol
SMILESCNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)CCCCON)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H28N8O4/c1-19-16-22-10-13(17)20-8-21-14(10)24(16)15-12(26)11(25)9(28-15)7-23(2)5-3-4-6-27-18/h8-9,11-12,15,25-26H,3-7,18H2,1-2H3,(H,19,22)(H2,17,20,21)/t9-,11-,12-,15-/m1/s1
InChIKeyOYHQCPMJWIRLBY-SDBHATRESA-N
XLogP-1.33
TPSA169.83 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.45
LogP ≤ 5-1.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol (CID 25231488) is (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol is CNc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN(C)CCCCON)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol?
The InChIKey is OYHQCPMJWIRLBY-SDBHATRESA-N. The full InChI is InChI=1S/C16H28N8O4/c1-19-16-22-10-13(17)20-8-21-14(10)24(16)15-12(26)11(25)9(28-15)7-23(2)5-3-4-6-27-18/h8-9,11-12,15,25-26H,3-7,18H2,1-2H3,(H,19,22)(H2,17,20,21)/t9-,11-,12-,15-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol has a molecular weight of 396.45 g/mol, XLogP of -1.33, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-amino-8-(methylamino)purin-9-yl]-5-[[4-aminooxybutyl(methyl)amino]methyl]oxolane-3,4-diol is sourced from PubChem (CID 25231488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).