3-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,7a-dihydro-3aH-triazolo[4,5-d]pyrimidine-5,7-dione;9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione

C19H31N9O12 — CID 157148974

IUPAC3-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,7a-dihydro-3aH-triazolo[4,5-d]pyrimidine-5,7-dione;9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione
SMILESO=C1NC(=O)C2N=CN(CC(O)[C@H](O)C(O)CO)C2N1.O=C1NC(=O)C2N=NN(CC(O)[C@H](O)C(O)CO)C2N1
InChIInChI=1S/C10H16N4O6.C9H15N5O6/c15-2-5(17)7(18)4(16)1-14-3-11-6-8(14)12-10(20)13-9(6)19;15-2-4(17)6(18)3(16)1-14-7-5(12-13-14)8(19)11-9(20)10-7/h3-8,15-18H,1-2H2,(H2,12,13,19,20);3-7,15-18H,1-2H2,(H2,10,11,19,20)/t4?,5?,6?,7-,8?;3?,4?,5?,6-,7?/m00/s1
InChIKeyALANPIZZXBWHNE-VBGBMVELSA-N
MW577.51 g/mol
LogP-7.78
Rot. Bonds10

About 3-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,7a-dihydro-3aH-triazolo[4,5-d]pyrimidine-5,7-dione;9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione

3-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,7a-dihydro-3aH-triazolo[4,5-d]pyrimidine-5,7-dione;9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione (PubChem CID 157148974) has the molecular formula C19H31N9O12 and a molecular weight of 577.51 g/mol. Its IUPAC name is 3-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,7a-dihydro-3aH-triazolo[4,5-d]pyrimidine-5,7-dione;9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione.

Molecular Properties

Compound Name3-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,7a-dihydro-3aH-triazolo[4,5-d]pyrimidine-5,7-dione;9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione
PubChem CID157148974
Molecular FormulaC19H31N9O12
Molecular Weight577.51 g/mol
Exact Mass577.21
IUPAC Name3-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,7a-dihydro-3aH-triazolo[4,5-d]pyrimidine-5,7-dione;9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione
SMILESO=C1NC(=O)C2N=CN(CC(O)[C@H](O)C(O)CO)C2N1.O=C1NC(=O)C2N=NN(CC(O)[C@H](O)C(O)CO)C2N1
InChIInChI=1S/C10H16N4O6.C9H15N5O6/c15-2-5(17)7(18)4(16)1-14-3-11-6-8(14)12-10(20)13-9(6)19;15-2-4(17)6(18)3(16)1-14-7-5(12-13-14)8(19)11-9(20)10-7/h3-8,15-18H,1-2H2,(H2,12,13,19,20);3-7,15-18H,1-2H2,(H2,10,11,19,20)/t4?,5?,6?,7-,8?;3?,4?,5?,6-,7?/m00/s1
InChIKeyALANPIZZXBWHNE-VBGBMVELSA-N
XLogP-7.78
TPSA321.80 Ų
H-Bond Donors12
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500577.51
LogP ≤ 5-7.78
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1017

Analyze 3-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,7a-dihydro-3aH-triazolo[4,5-d]pyrimidine-5,7-dione;9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione with MolForge

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Related Compounds

9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione
CID 58636311

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,7a-dihydro-3aH-triazolo[4,5-d]pyrimidine-5,7-dione;9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione?
The IUPAC name of 3-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,7a-dihydro-3aH-triazolo[4,5-d]pyrimidine-5,7-dione;9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione (CID 157148974) is 3-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,7a-dihydro-3aH-triazolo[4,5-d]pyrimidine-5,7-dione;9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione.
What is the SMILES notation for 3-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,7a-dihydro-3aH-triazolo[4,5-d]pyrimidine-5,7-dione;9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione?
The canonical SMILES for 3-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,7a-dihydro-3aH-triazolo[4,5-d]pyrimidine-5,7-dione;9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione is O=C1NC(=O)C2N=CN(CC(O)[C@H](O)C(O)CO)C2N1.O=C1NC(=O)C2N=NN(CC(O)[C@H](O)C(O)CO)C2N1.
What is the InChIKey of 3-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,7a-dihydro-3aH-triazolo[4,5-d]pyrimidine-5,7-dione;9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione?
The InChIKey is ALANPIZZXBWHNE-VBGBMVELSA-N. The full InChI is InChI=1S/C10H16N4O6.C9H15N5O6/c15-2-5(17)7(18)4(16)1-14-3-11-6-8(14)12-10(20)13-9(6)19;15-2-4(17)6(18)3(16)1-14-7-5(12-13-14)8(19)11-9(20)10-7/h3-8,15-18H,1-2H2,(H2,12,13,19,20);3-7,15-18H,1-2H2,(H2,10,11,19,20)/t4?,5?,6?,7-,8?;3?,4?,5?,6-,7?/m00/s1.
What are the key properties of 3-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,7a-dihydro-3aH-triazolo[4,5-d]pyrimidine-5,7-dione;9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione?
3-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,7a-dihydro-3aH-triazolo[4,5-d]pyrimidine-5,7-dione;9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione has a molecular weight of 577.51 g/mol, XLogP of -7.78, 10 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,7a-dihydro-3aH-triazolo[4,5-d]pyrimidine-5,7-dione;9-[(3S)-2,3,4,5-tetrahydroxypentyl]-4,5-dihydro-3H-purine-2,6-dione is sourced from PubChem (CID 157148974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).