6-amino-1,3-dimethyl-5-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]pyrimidine-2,4-dione

C12H20N4O7 — CID 12810527

IUPAC6-amino-1,3-dimethyl-5-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]pyrimidine-2,4-dione
SMILESCn1c(N)c(/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)c(=O)n(C)c1=O
InChIInChI=1S/C12H20N4O7/c1-15-10(13)7(11(22)16(2)12(15)23)14-3-5(18)8(20)9(21)6(19)4-17/h3,5-6,8-9,17-21H,4,13H2,1-2H3/b14-3+/t5-,6+,8+,9-/m0/s1
InChIKeyYTLQBBIFAPREFH-DLZSJMTMSA-N
MW332.31 g/mol
LogP-4.20
Rot. Bonds6

About 6-amino-1,3-dimethyl-5-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]pyrimidine-2,4-dione

6-amino-1,3-dimethyl-5-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]pyrimidine-2,4-dione (PubChem CID 12810527) has the molecular formula C12H20N4O7 and a molecular weight of 332.31 g/mol. Its IUPAC name is 6-amino-1,3-dimethyl-5-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1,3-dimethyl-5-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]pyrimidine-2,4-dione
PubChem CID12810527
Molecular FormulaC12H20N4O7
Molecular Weight332.31 g/mol
Exact Mass332.13
IUPAC Name6-amino-1,3-dimethyl-5-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]pyrimidine-2,4-dione
SMILESCn1c(N)c(/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)c(=O)n(C)c1=O
InChIInChI=1S/C12H20N4O7/c1-15-10(13)7(11(22)16(2)12(15)23)14-3-5(18)8(20)9(21)6(19)4-17/h3,5-6,8-9,17-21H,4,13H2,1-2H3/b14-3+/t5-,6+,8+,9-/m0/s1
InChIKeyYTLQBBIFAPREFH-DLZSJMTMSA-N
XLogP-4.20
TPSA183.53 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500332.31
LogP ≤ 5-4.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 6-amino-1,3-dimethyl-5-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]pyrimidine-2,4-dione with MolForge

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Related Compounds

6-amino-5-[(4-methoxyphenyl)methylideneamino]-1,3-dimethylpyrimidine-2,4-dione
CID 11033526
4-amino-2-methoxy-5-[[(2S,3R,4S)-2,3,4,5-tetrahydroxypentylidene]amino]-1H-pyrimidin-6-one
CID 135496317
alumane;2,3,4,5,6-pentahydroxyhexanal
CID 174945571
6-amino-5-[[(1R)-cyclohex-3-en-1-yl]methylideneamino]-1,3-dimethylpyrimidine-2,4-dione
CID 92534250
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
N'-(1,3,4-trimethyl-2,6-dioxopyrimidin-5-yl)methanimidamide
CID 135160119
6-amino-1,3-dimethyl-5-[(4-methylphenyl)diazenyl]pyrimidine-2,4-dione
CID 135837405
(2R,3S,4S,5R,6R,7R,8R)-2,3,4,5,6,7,8,9-octahydroxynonanal
CID 87088979
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;bis((2R,3S,4R)-2,3,4,5-tetrahydroxypentanal)
CID 57347809
(2S,3R,4S,5S)-2,3,4,5,6,7-hexahydroxyheptanal
CID 146272392

Frequently Asked Questions

What is the IUPAC name of 6-amino-1,3-dimethyl-5-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1,3-dimethyl-5-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]pyrimidine-2,4-dione (CID 12810527) is 6-amino-1,3-dimethyl-5-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1,3-dimethyl-5-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1,3-dimethyl-5-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]pyrimidine-2,4-dione is Cn1c(N)c(/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-1,3-dimethyl-5-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]pyrimidine-2,4-dione?
The InChIKey is YTLQBBIFAPREFH-DLZSJMTMSA-N. The full InChI is InChI=1S/C12H20N4O7/c1-15-10(13)7(11(22)16(2)12(15)23)14-3-5(18)8(20)9(21)6(19)4-17/h3,5-6,8-9,17-21H,4,13H2,1-2H3/b14-3+/t5-,6+,8+,9-/m0/s1.
What are the key properties of 6-amino-1,3-dimethyl-5-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]pyrimidine-2,4-dione?
6-amino-1,3-dimethyl-5-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]pyrimidine-2,4-dione has a molecular weight of 332.31 g/mol, XLogP of -4.20, 6 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1,3-dimethyl-5-[[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]pyrimidine-2,4-dione is sourced from PubChem (CID 12810527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).