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

C11H17N5O6 — CID 58996356

IUPAC(2R,3R,4S,5R)-2-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCN(C)c1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O6/c1-15(2)10-6(16(20)21)9(12-4-13-10)14-11-8(19)7(18)5(3-17)22-11/h4-5,7-8,11,17-19H,3H2,1-2H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1
InChIKeyMLZFXPFBPNMEMJ-IOSLPCCCSA-N
MW315.29 g/mol
LogP-1.70
Rot. Bonds5

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

(2R,3R,4S,5R)-2-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 58996356) has the molecular formula C11H17N5O6 and a molecular weight of 315.29 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID58996356
Molecular FormulaC11H17N5O6
Molecular Weight315.29 g/mol
Exact Mass315.12
IUPAC Name(2R,3R,4S,5R)-2-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCN(C)c1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O6/c1-15(2)10-6(16(20)21)9(12-4-13-10)14-11-8(19)7(18)5(3-17)22-11/h4-5,7-8,11,17-19H,3H2,1-2H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1
InChIKeyMLZFXPFBPNMEMJ-IOSLPCCCSA-N
XLogP-1.70
TPSA154.11 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 5-1.70
H-Bond Donors ≤ 54
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,3R,4S,5R)-2-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol (CID 58996356) is (2R,3R,4S,5R)-2-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol is CN(C)c1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-].
What is the InChIKey of (2R,3R,4S,5R)-2-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is MLZFXPFBPNMEMJ-IOSLPCCCSA-N. The full InChI is InChI=1S/C11H17N5O6/c1-15(2)10-6(16(20)21)9(12-4-13-10)14-11-8(19)7(18)5(3-17)22-11/h4-5,7-8,11,17-19H,3H2,1-2H3,(H,12,13,14)/t5-,7-,8-,11-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 315.29 g/mol, XLogP of -1.70, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[[6-(dimethylamino)-5-nitropyrimidin-4-yl]amino]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 58996356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).