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

C12H21N5O6 — CID 154573635

IUPAC5-[[(2S)-2-aminopropylidene]amino]-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione
SMILESC[C@H](N)/C=N/c1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H21N5O6/c1-5(13)2-14-8-10(16-12(23)17-11(8)22)15-3-6(19)9(21)7(20)4-18/h2,5-7,9,18-21H,3-4,13H2,1H3,(H3,15,16,17,22,23)/b14-2+/t5-,6-,7+,9-/m0/s1
InChIKeyPBYDOKKYTVHTFW-LSFUNWLISA-N
MW331.33 g/mol
LogP-3.40
Rot. Bonds8

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

5-[[(2S)-2-aminopropylidene]amino]-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione (PubChem CID 154573635) has the molecular formula C12H21N5O6 and a molecular weight of 331.33 g/mol. Its IUPAC name is 5-[[(2S)-2-aminopropylidene]amino]-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[(2S)-2-aminopropylidene]amino]-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione
PubChem CID154573635
Molecular FormulaC12H21N5O6
Molecular Weight331.33 g/mol
Exact Mass331.15
IUPAC Name5-[[(2S)-2-aminopropylidene]amino]-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione
SMILESC[C@H](N)/C=N/c1c(NC[C@H](O)[C@H](O)[C@H](O)CO)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C12H21N5O6/c1-5(13)2-14-8-10(16-12(23)17-11(8)22)15-3-6(19)9(21)7(20)4-18/h2,5-7,9,18-21H,3-4,13H2,1H3,(H3,15,16,17,22,23)/b14-2+/t5-,6-,7+,9-/m0/s1
InChIKeyPBYDOKKYTVHTFW-LSFUNWLISA-N
XLogP-3.40
TPSA197.05 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.33
LogP ≤ 5-3.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-aminopropylidene]amino]-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[[(2S)-2-aminopropylidene]amino]-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione (CID 154573635) is 5-[[(2S)-2-aminopropylidene]amino]-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[[(2S)-2-aminopropylidene]amino]-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[[(2S)-2-aminopropylidene]amino]-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione is C[C@H](N)/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-[[(2S)-2-aminopropylidene]amino]-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione?
The InChIKey is PBYDOKKYTVHTFW-LSFUNWLISA-N. The full InChI is InChI=1S/C12H21N5O6/c1-5(13)2-14-8-10(16-12(23)17-11(8)22)15-3-6(19)9(21)7(20)4-18/h2,5-7,9,18-21H,3-4,13H2,1H3,(H3,15,16,17,22,23)/b14-2+/t5-,6-,7+,9-/m0/s1.
What are the key properties of 5-[[(2S)-2-aminopropylidene]amino]-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione?
5-[[(2S)-2-aminopropylidene]amino]-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione has a molecular weight of 331.33 g/mol, XLogP of -3.40, 8 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-aminopropylidene]amino]-6-[[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 154573635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).