(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3,4-diol

C12H17N5O4 — CID 11493091

IUPAC(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3,4-diol
SMILESCONc1ncnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12
InChIInChI=1S/C12H17N5O4/c1-21-17-12-9-7(14-4-15-12)5(2-13-9)8-11(20)10(19)6(3-18)16-8/h2,4,6,8,10-11,13,16,18-20H,3H2,1H3,(H,14,15,17)/t6-,8+,10-,11+/m1/s1
InChIKeyPVQKFILJIWFNPP-RXDXJJGDSA-N
MW295.30 g/mol
LogP-1.34
Rot. Bonds4

About (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3,4-diol

(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3,4-diol (PubChem CID 11493091) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3,4-diol
PubChem CID11493091
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Name(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3,4-diol
SMILESCONc1ncnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12
InChIInChI=1S/C12H17N5O4/c1-21-17-12-9-7(14-4-15-12)5(2-13-9)8-11(20)10(19)6(3-18)16-8/h2,4,6,8,10-11,13,16,18-20H,3H2,1H3,(H,14,15,17)/t6-,8+,10-,11+/m1/s1
InChIKeyPVQKFILJIWFNPP-RXDXJJGDSA-N
XLogP-1.34
TPSA135.55 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.30
LogP ≤ 5-1.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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,5S)-2-(hydroxymethyl)-5-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3,4-diol (CID 11493091) is (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3,4-diol is CONc1ncnc2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12.
What is the InChIKey of (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3,4-diol?
The InChIKey is PVQKFILJIWFNPP-RXDXJJGDSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-21-17-12-9-7(14-4-15-12)5(2-13-9)8-11(20)10(19)6(3-18)16-8/h2,4,6,8,10-11,13,16,18-20H,3H2,1H3,(H,14,15,17)/t6-,8+,10-,11+/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3,4-diol?
(2R,3R,4S,5S)-2-(hydroxymethyl)-5-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3,4-diol has a molecular weight of 295.30 g/mol, XLogP of -1.34, 4 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(hydroxymethyl)-5-[4-(methoxyamino)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]pyrrolidine-3,4-diol is sourced from PubChem (CID 11493091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).