[2,4-dioxo-6-[[(3S)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]methanesulfonic acid;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

C29H48N12O21S — CID 161421266

IUPAC[2,4-dioxo-6-[[(3S)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]methanesulfonic acid;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
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.O=c1[nH]c(NCC(O)[C@H](O)C(O)CO)c(CS(=O)(=O)O)c(=O)[nH]1
InChIInChI=1S/C10H16N4O6.C10H17N3O9S.C9H15N5O6/c15-2-5(17)7(18)4(16)1-14-3-11-6-8(14)12-10(20)13-9(6)19;14-2-6(16)7(17)5(15)1-11-8-4(3-23(20,21)22)9(18)13-10(19)12-8;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);5-7,14-17H,1-3H2,(H,20,21,22)(H3,11,12,13,18,19);3-7,15-18H,1-2H2,(H2,10,11,19,20)/t4?,5?,6?,7-,8?;5?,6?,7-;3?,4?,5?,6-,7?/m000/s1
InChIKeyVWTNXUHHMJJFNJ-RRFJLOHXSA-N
MW932.83 g/mol
LogP-11.84
Rot. Bonds18

About [2,4-dioxo-6-[[(3S)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]methanesulfonic acid;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

[2,4-dioxo-6-[[(3S)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]methanesulfonic acid;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 161421266) has the molecular formula C29H48N12O21S and a molecular weight of 932.83 g/mol. Its IUPAC name is [2,4-dioxo-6-[[(3S)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]methanesulfonic acid;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 Name[2,4-dioxo-6-[[(3S)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]methanesulfonic acid;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 CID161421266
Molecular FormulaC29H48N12O21S
Molecular Weight932.83 g/mol
Exact Mass932.28
IUPAC Name[2,4-dioxo-6-[[(3S)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]methanesulfonic acid;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
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.O=c1[nH]c(NCC(O)[C@H](O)C(O)CO)c(CS(=O)(=O)O)c(=O)[nH]1
InChIInChI=1S/C10H16N4O6.C10H17N3O9S.C9H15N5O6/c15-2-5(17)7(18)4(16)1-14-3-11-6-8(14)12-10(20)13-9(6)19;14-2-6(16)7(17)5(15)1-11-8-4(3-23(20,21)22)9(18)13-10(19)12-8;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);5-7,14-17H,1-3H2,(H,20,21,22)(H3,11,12,13,18,19);3-7,15-18H,1-2H2,(H2,10,11,19,20)/t4?,5?,6?,7-,8?;5?,6?,7-;3?,4?,5?,6-,7?/m000/s1
InChIKeyVWTNXUHHMJJFNJ-RRFJLOHXSA-N
XLogP-11.84
TPSA534.84 Ų
H-Bond Donors20
H-Bond Acceptors26
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.83
LogP ≤ 5-11.84
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4-dioxo-6-[[(3S)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]methanesulfonic acid;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 [2,4-dioxo-6-[[(3S)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]methanesulfonic acid;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 161421266) is [2,4-dioxo-6-[[(3S)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]methanesulfonic acid;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 [2,4-dioxo-6-[[(3S)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]methanesulfonic acid;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 [2,4-dioxo-6-[[(3S)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]methanesulfonic acid;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.O=c1[nH]c(NCC(O)[C@H](O)C(O)CO)c(CS(=O)(=O)O)c(=O)[nH]1.
What is the InChIKey of [2,4-dioxo-6-[[(3S)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]methanesulfonic acid;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 VWTNXUHHMJJFNJ-RRFJLOHXSA-N. The full InChI is InChI=1S/C10H16N4O6.C10H17N3O9S.C9H15N5O6/c15-2-5(17)7(18)4(16)1-14-3-11-6-8(14)12-10(20)13-9(6)19;14-2-6(16)7(17)5(15)1-11-8-4(3-23(20,21)22)9(18)13-10(19)12-8;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);5-7,14-17H,1-3H2,(H,20,21,22)(H3,11,12,13,18,19);3-7,15-18H,1-2H2,(H2,10,11,19,20)/t4?,5?,6?,7-,8?;5?,6?,7-;3?,4?,5?,6-,7?/m000/s1.
What are the key properties of [2,4-dioxo-6-[[(3S)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]methanesulfonic acid;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?
[2,4-dioxo-6-[[(3S)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]methanesulfonic acid;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 932.83 g/mol, XLogP of -11.84, 18 rotatable bonds, 20 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-dioxo-6-[[(3S)-2,3,4,5-tetrahydroxypentyl]amino]-1H-pyrimidin-5-yl]methanesulfonic acid;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 161421266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).