2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,4-dihydropurin-9-ium-6-one

C11H16N5O5+ — CID 71595744

IUPAC2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,4-dihydropurin-9-ium-6-one
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1[N+]1=CN=C2C(=O)NC(N)=NC21
InChIInChI=1S/C11H15N5O5/c1-11(20)6(18)4(2-17)21-9(11)16-3-13-5-7(16)14-10(12)15-8(5)19/h3-4,6-7,9,17-18,20H,2H2,1H3,(H2-,12,14,15,19)/p+1/t4-,6-,7?,9-,11-/m1/s1
InChIKeyQFWJCEMOUXWOAF-WZWABFKFSA-O
MW298.28 g/mol
LogP-3.92
Rot. Bonds2

About 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,4-dihydropurin-9-ium-6-one

2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,4-dihydropurin-9-ium-6-one (PubChem CID 71595744) has the molecular formula C11H16N5O5+ and a molecular weight of 298.28 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,4-dihydropurin-9-ium-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,4-dihydropurin-9-ium-6-one
PubChem CID71595744
Molecular FormulaC11H16N5O5+
Molecular Weight298.28 g/mol
Exact Mass298.11
IUPAC Name2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,4-dihydropurin-9-ium-6-one
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1[N+]1=CN=C2C(=O)NC(N)=NC21
InChIInChI=1S/C11H15N5O5/c1-11(20)6(18)4(2-17)21-9(11)16-3-13-5-7(16)14-10(12)15-8(5)19/h3-4,6-7,9,17-18,20H,2H2,1H3,(H2-,12,14,15,19)/p+1/t4-,6-,7?,9-,11-/m1/s1
InChIKeyQFWJCEMOUXWOAF-WZWABFKFSA-O
XLogP-3.92
TPSA152.77 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 5-3.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,4-dihydropurin-9-ium-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,4-dihydropurin-9-ium-6-one (CID 71595744) is 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,4-dihydropurin-9-ium-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,4-dihydropurin-9-ium-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,4-dihydropurin-9-ium-6-one is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1[N+]1=CN=C2C(=O)NC(N)=NC21.
What is the InChIKey of 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,4-dihydropurin-9-ium-6-one?
The InChIKey is QFWJCEMOUXWOAF-WZWABFKFSA-O. The full InChI is InChI=1S/C11H15N5O5/c1-11(20)6(18)4(2-17)21-9(11)16-3-13-5-7(16)14-10(12)15-8(5)19/h3-4,6-7,9,17-18,20H,2H2,1H3,(H2-,12,14,15,19)/p+1/t4-,6-,7?,9-,11-/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,4-dihydropurin-9-ium-6-one?
2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,4-dihydropurin-9-ium-6-one has a molecular weight of 298.28 g/mol, XLogP of -3.92, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-1,4-dihydropurin-9-ium-6-one is sourced from PubChem (CID 71595744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).