6-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,7-dione

C12H15N4O5+ — CID 70990810

IUPAC6-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,7-dione
SMILESCn1cc2c[n+]([C@H]3CC(O)[C@@H](CO)O3)c(=O)[nH]c2nc1=O
InChIInChI=1S/C12H14N4O5/c1-15-3-6-4-16(9-2-7(18)8(5-17)21-9)12(20)14-10(6)13-11(15)19/h3-4,7-9,17-18H,2,5H2,1H3/p+1/t7?,8-,9-/m1/s1
InChIKeyNSIAVNMSFVEJFO-CFCGPWAMSA-O
MW295.28 g/mol
LogP-2.45
Rot. Bonds2

About 6-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,7-dione

6-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,7-dione (PubChem CID 70990810) has the molecular formula C12H15N4O5+ and a molecular weight of 295.28 g/mol. Its IUPAC name is 6-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,7-dione.

Molecular Properties

Compound Name6-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,7-dione
PubChem CID70990810
Molecular FormulaC12H15N4O5+
Molecular Weight295.28 g/mol
Exact Mass295.10
IUPAC Name6-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,7-dione
SMILESCn1cc2c[n+]([C@H]3CC(O)[C@@H](CO)O3)c(=O)[nH]c2nc1=O
InChIInChI=1S/C12H14N4O5/c1-15-3-6-4-16(9-2-7(18)8(5-17)21-9)12(20)14-10(6)13-11(15)19/h3-4,7-9,17-18H,2,5H2,1H3/p+1/t7?,8-,9-/m1/s1
InChIKeyNSIAVNMSFVEJFO-CFCGPWAMSA-O
XLogP-2.45
TPSA121.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 5-2.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 135516628
(2R,3S)-5-[2-fluoro-8-(methylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 91598636
6-(aminomethyl)-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 102412837
2-[2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-9-ium-7-yl]ethyl acetate
CID 136768584
(2R,3S)-5-[8-chloro-2-(dimethylamino)-7H-purin-1-ium-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 90895984
(2R,3S)-5-(8-chloro-2-methoxy-7H-purin-1-ium-1-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 91027671
(2R,3S)-2-(hydroxymethyl)-5-(8-methyl-7H-purin-1-ium-1-yl)oxolan-3-ol
CID 90927662
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-4-oxidopyrazin-4-ium-2-one
CID 18650320
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methyl-8H-pyrido[2,3-d]pyrimidine-2,7-dione
CID 134914469
6-cyclopropyl-3-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-2-one
CID 132554836
1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 70367096
3-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-pyrimido[4,5-d]pyrimidine-2,7-dione
CID 118005099

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,7-dione?
The IUPAC name of 6-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,7-dione (CID 70990810) is 6-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,7-dione.
What is the SMILES notation for 6-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,7-dione?
The canonical SMILES for 6-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,7-dione is Cn1cc2c[n+]([C@H]3CC(O)[C@@H](CO)O3)c(=O)[nH]c2nc1=O.
What is the InChIKey of 6-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,7-dione?
The InChIKey is NSIAVNMSFVEJFO-CFCGPWAMSA-O. The full InChI is InChI=1S/C12H14N4O5/c1-15-3-6-4-16(9-2-7(18)8(5-17)21-9)12(20)14-10(6)13-11(15)19/h3-4,7-9,17-18H,2,5H2,1H3/p+1/t7?,8-,9-/m1/s1.
What are the key properties of 6-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,7-dione?
6-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,7-dione has a molecular weight of 295.28 g/mol, XLogP of -2.45, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-methyl-8H-pyrimido[4,5-d]pyrimidin-6-ium-2,7-dione is sourced from PubChem (CID 70990810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).