N-[6-amino-2,4-dioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-7-ylidene]formamide

C12H16N6O7 — CID 163191007

IUPACN-[6-amino-2,4-dioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-7-ylidene]formamide
SMILESNc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)/c1=N/C=O
InChIInChI=1S/C12H16N6O7/c13-8-10(14-3-20)18(1-4(21)7(23)5(22)2-19)9-6(15-8)11(24)17-12(25)16-9/h3-5,7,19,21-23H,1-2H2,(H2,13,15)(H2,16,17,24,25)/b14-10+/t4-,5+,7-/m0/s1
InChIKeyFXZNMYYZFXEFJF-LUYTYUCQSA-N
MW356.30 g/mol
LogP-4.87
Rot. Bonds6

About N-[6-amino-2,4-dioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-7-ylidene]formamide

N-[6-amino-2,4-dioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-7-ylidene]formamide (PubChem CID 163191007) has the molecular formula C12H16N6O7 and a molecular weight of 356.30 g/mol. Its IUPAC name is N-[6-amino-2,4-dioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-7-ylidene]formamide.

Molecular Properties

Compound NameN-[6-amino-2,4-dioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-7-ylidene]formamide
PubChem CID163191007
Molecular FormulaC12H16N6O7
Molecular Weight356.30 g/mol
Exact Mass356.11
IUPAC NameN-[6-amino-2,4-dioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-7-ylidene]formamide
SMILESNc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)/c1=N/C=O
InChIInChI=1S/C12H16N6O7/c13-8-10(14-3-20)18(1-4(21)7(23)5(22)2-19)9-6(15-8)11(24)17-12(25)16-9/h3-5,7,19,21-23H,1-2H2,(H2,13,15)(H2,16,17,24,25)/b14-10+/t4-,5+,7-/m0/s1
InChIKeyFXZNMYYZFXEFJF-LUYTYUCQSA-N
XLogP-4.87
TPSA219.91 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.30
LogP ≤ 5-4.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[6-amino-2,4-dioxo-8-(2,3,4,5-tetrahydroxypentyl)-1H-pteridin-7-ylidene]formamide
CID 162939430
6-methyl-8-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4,7-trione
CID 3083753
10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-benzo[g]pteridine-2,4,8-trione
CID 102446020
3-[2,4,7-trioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-6-yl]propyl dihydrogen phosphate
CID 11730103
4-(2,3,4,5-tetrahydroxypentyl)-1,3-dihydroimidazo[4,5-g]pteridine-2,6,8-trione
CID 162908972
[2,3,4-trihydroxy-5-(7-methyl-2,4,8-trioxo-1H-benzo[g]pteridin-10-yl)pentyl] dihydrogen phosphate
CID 165353371
5-amino-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione;hydrochloride
CID 146026065
2-[[2,4-dioxo-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]imino]acetaldehyde
CID 86289573
6-(hydroxymethyl)-8-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-8-ium-2,4-dione
CID 71737843
2-[[2,4-dioxo-6-(2,3,4,5-tetrahydroxypentylamino)-1H-pyrimidin-5-yl]imino]acetaldehyde
CID 123592191
7-hydroxy-6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridine-2,4-dione
CID 101111212
4-amino-2-methoxy-5-[[(2S,3R,4S)-2,3,4,5-tetrahydroxypentylidene]amino]-1H-pyrimidin-6-one
CID 135496317

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-2,4-dioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-7-ylidene]formamide?
The IUPAC name of N-[6-amino-2,4-dioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-7-ylidene]formamide (CID 163191007) is N-[6-amino-2,4-dioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-7-ylidene]formamide.
What is the SMILES notation for N-[6-amino-2,4-dioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-7-ylidene]formamide?
The canonical SMILES for N-[6-amino-2,4-dioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-7-ylidene]formamide is Nc1nc2c(=O)[nH]c(=O)[nH]c2n(C[C@H](O)[C@H](O)[C@H](O)CO)/c1=N/C=O.
What is the InChIKey of N-[6-amino-2,4-dioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-7-ylidene]formamide?
The InChIKey is FXZNMYYZFXEFJF-LUYTYUCQSA-N. The full InChI is InChI=1S/C12H16N6O7/c13-8-10(14-3-20)18(1-4(21)7(23)5(22)2-19)9-6(15-8)11(24)17-12(25)16-9/h3-5,7,19,21-23H,1-2H2,(H2,13,15)(H2,16,17,24,25)/b14-10+/t4-,5+,7-/m0/s1.
What are the key properties of N-[6-amino-2,4-dioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-7-ylidene]formamide?
N-[6-amino-2,4-dioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-7-ylidene]formamide has a molecular weight of 356.30 g/mol, XLogP of -4.87, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-2,4-dioxo-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-1H-pteridin-7-ylidene]formamide is sourced from PubChem (CID 163191007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).