(2R,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol

C9H13N5O6 — CID 71136912

IUPAC(2R,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc(N[C@@H]2O[C@H](CO)C(O)C2O)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O6/c10-7-4(14(18)19)8(12-2-11-7)13-9-6(17)5(16)3(1-15)20-9/h2-3,5-6,9,15-17H,1H2,(H3,10,11,12,13)/t3-,5?,6?,9-/m1/s1
InChIKeyOHEMBWZZEKCBAS-VKJDSPIKSA-N
MW287.23 g/mol
LogP-2.18
Rot. Bonds4

About (2R,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 71136912) has the molecular formula C9H13N5O6 and a molecular weight of 287.23 g/mol. Its IUPAC name is (2R,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID71136912
Molecular FormulaC9H13N5O6
Molecular Weight287.23 g/mol
Exact Mass287.09
IUPAC Name(2R,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESNc1ncnc(N[C@@H]2O[C@H](CO)C(O)C2O)c1[N+](=O)[O-]
InChIInChI=1S/C9H13N5O6/c10-7-4(14(18)19)8(12-2-11-7)13-9-6(17)5(16)3(1-15)20-9/h2-3,5-6,9,15-17H,1H2,(H3,10,11,12,13)/t3-,5?,6?,9-/m1/s1
InChIKeyOHEMBWZZEKCBAS-VKJDSPIKSA-N
XLogP-2.18
TPSA176.89 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 5-2.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol (CID 71136912) is (2R,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol is Nc1ncnc(N[C@@H]2O[C@H](CO)C(O)C2O)c1[N+](=O)[O-].
What is the InChIKey of (2R,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is OHEMBWZZEKCBAS-VKJDSPIKSA-N. The full InChI is InChI=1S/C9H13N5O6/c10-7-4(14(18)19)8(12-2-11-7)13-9-6(17)5(16)3(1-15)20-9/h2-3,5-6,9,15-17H,1H2,(H3,10,11,12,13)/t3-,5?,6?,9-/m1/s1.
What are the key properties of (2R,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 287.23 g/mol, XLogP of -2.18, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-2-[(6-amino-5-nitropyrimidin-4-yl)amino]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 71136912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).