5-(3-hydroxybut-3-en-2-ylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione

C13H20N4O7 — CID 101239647

IUPAC5-(3-hydroxybut-3-en-2-ylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione
SMILESC=C(O)/C(C)=N/c1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H20N4O7/c1-5(6(2)19)15-9-11(16-13(24)17-12(9)23)14-3-7(20)10(22)8(21)4-18/h7-8,10,18-22H,2-4H2,1H3,(H3,14,16,17,23,24)/b15-5+/t7-,8+,10-/m0/s1
InChIKeyDNADKKDBVSPLFV-MMRHRDNQSA-N
MW344.32 g/mol
LogP-2.29
Rot. Bonds8

About 5-(3-hydroxybut-3-en-2-ylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione

5-(3-hydroxybut-3-en-2-ylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione (PubChem CID 101239647) has the molecular formula C13H20N4O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is 5-(3-hydroxybut-3-en-2-ylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(3-hydroxybut-3-en-2-ylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione
PubChem CID101239647
Molecular FormulaC13H20N4O7
Molecular Weight344.32 g/mol
Exact Mass344.13
IUPAC Name5-(3-hydroxybut-3-en-2-ylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione
SMILESC=C(O)/C(C)=N/c1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C13H20N4O7/c1-5(6(2)19)15-9-11(16-13(24)17-12(9)23)14-3-7(20)10(22)8(21)4-18/h7-8,10,18-22H,2-4H2,1H3,(H3,14,16,17,23,24)/b15-5+/t7-,8+,10-/m0/s1
InChIKeyDNADKKDBVSPLFV-MMRHRDNQSA-N
XLogP-2.29
TPSA191.26 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.32
LogP ≤ 5-2.29
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxybut-3-en-2-ylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-(3-hydroxybut-3-en-2-ylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione (CID 101239647) is 5-(3-hydroxybut-3-en-2-ylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-(3-hydroxybut-3-en-2-ylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-(3-hydroxybut-3-en-2-ylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione is C=C(O)/C(C)=N/c1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-(3-hydroxybut-3-en-2-ylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione?
The InChIKey is DNADKKDBVSPLFV-MMRHRDNQSA-N. The full InChI is InChI=1S/C13H20N4O7/c1-5(6(2)19)15-9-11(16-13(24)17-12(9)23)14-3-7(20)10(22)8(21)4-18/h7-8,10,18-22H,2-4H2,1H3,(H3,14,16,17,23,24)/b15-5+/t7-,8+,10-/m0/s1.
What are the key properties of 5-(3-hydroxybut-3-en-2-ylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione?
5-(3-hydroxybut-3-en-2-ylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione has a molecular weight of 344.32 g/mol, XLogP of -2.29, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxybut-3-en-2-ylideneamino)-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 101239647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).