(2R,3S)-1-(6-imino-7H-purin-3-yl)pent-4-ene-2,3-diol

C10H13N5O2 — CID 135759448

IUPAC(2R,3S)-1-(6-imino-7H-purin-3-yl)pent-4-ene-2,3-diol
SMILES[H]/N=c1\ncn(C[C@@H](O)[C@@H](O)C=C)c2nc[nH]c12
InChIInChI=1S/C10H13N5O2/c1-2-6(16)7(17)3-15-5-14-9(11)8-10(15)13-4-12-8/h2,4-7,11,16-17H,1,3H2,(H,12,13)/b11-9-/t6-,7+/m0/s1
InChIKeyFFYUBBSCNMWQJY-ASUSWUQDSA-N
MW235.25 g/mol
LogP-0.85
Rot. Bonds4

About (2R,3S)-1-(6-imino-7H-purin-3-yl)pent-4-ene-2,3-diol

(2R,3S)-1-(6-imino-7H-purin-3-yl)pent-4-ene-2,3-diol (PubChem CID 135759448) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is (2R,3S)-1-(6-imino-7H-purin-3-yl)pent-4-ene-2,3-diol.

Molecular Properties

Compound Name(2R,3S)-1-(6-imino-7H-purin-3-yl)pent-4-ene-2,3-diol
PubChem CID135759448
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name(2R,3S)-1-(6-imino-7H-purin-3-yl)pent-4-ene-2,3-diol
SMILES[H]/N=c1\ncn(C[C@@H](O)[C@@H](O)C=C)c2nc[nH]c12
InChIInChI=1S/C10H13N5O2/c1-2-6(16)7(17)3-15-5-14-9(11)8-10(15)13-4-12-8/h2,4-7,11,16-17H,1,3H2,(H,12,13)/b11-9-/t6-,7+/m0/s1
InChIKeyFFYUBBSCNMWQJY-ASUSWUQDSA-N
XLogP-0.85
TPSA110.81 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 5-0.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-(6-imino-7H-purin-3-yl)pent-4-ene-2,3-diol?
The IUPAC name of (2R,3S)-1-(6-imino-7H-purin-3-yl)pent-4-ene-2,3-diol (CID 135759448) is (2R,3S)-1-(6-imino-7H-purin-3-yl)pent-4-ene-2,3-diol.
What is the SMILES notation for (2R,3S)-1-(6-imino-7H-purin-3-yl)pent-4-ene-2,3-diol?
The canonical SMILES for (2R,3S)-1-(6-imino-7H-purin-3-yl)pent-4-ene-2,3-diol is [H]/N=c1\ncn(C[C@@H](O)[C@@H](O)C=C)c2nc[nH]c12.
What is the InChIKey of (2R,3S)-1-(6-imino-7H-purin-3-yl)pent-4-ene-2,3-diol?
The InChIKey is FFYUBBSCNMWQJY-ASUSWUQDSA-N. The full InChI is InChI=1S/C10H13N5O2/c1-2-6(16)7(17)3-15-5-14-9(11)8-10(15)13-4-12-8/h2,4-7,11,16-17H,1,3H2,(H,12,13)/b11-9-/t6-,7+/m0/s1.
What are the key properties of (2R,3S)-1-(6-imino-7H-purin-3-yl)pent-4-ene-2,3-diol?
(2R,3S)-1-(6-imino-7H-purin-3-yl)pent-4-ene-2,3-diol has a molecular weight of 235.25 g/mol, XLogP of -0.85, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1-(6-imino-7H-purin-3-yl)pent-4-ene-2,3-diol is sourced from PubChem (CID 135759448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).