(1S,2S,3S,6R)-3-(2-hydroxyethoxy)-6-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohex-4-ene-1,2-diol

C24H30N6O4S — CID 24985835

IUPAC(1S,2S,3S,6R)-3-(2-hydroxyethoxy)-6-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohex-4-ene-1,2-diol
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C=C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C24H30N6O4S/c1-2-12-35-24-26-22(25-16-13-15(16)14-6-4-3-5-7-14)19-23(27-24)30(29-28-19)17-8-9-18(34-11-10-31)21(33)20(17)32/h3-9,15-18,20-21,31-33H,2,10-13H2,1H3,(H,25,26,27)/t15-,16+,17+,18-,20-,21+/m0/s1
InChIKeyUBARFUMLZDHZHH-XUJOMZSTSA-N
MW498.61 g/mol
LogP1.90
Rot. Bonds10

About (1S,2S,3S,6R)-3-(2-hydroxyethoxy)-6-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohex-4-ene-1,2-diol

(1S,2S,3S,6R)-3-(2-hydroxyethoxy)-6-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohex-4-ene-1,2-diol (PubChem CID 24985835) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is (1S,2S,3S,6R)-3-(2-hydroxyethoxy)-6-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohex-4-ene-1,2-diol.

Molecular Properties

Compound Name(1S,2S,3S,6R)-3-(2-hydroxyethoxy)-6-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohex-4-ene-1,2-diol
PubChem CID24985835
Molecular FormulaC24H30N6O4S
Molecular Weight498.61 g/mol
Exact Mass498.20
IUPAC Name(1S,2S,3S,6R)-3-(2-hydroxyethoxy)-6-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohex-4-ene-1,2-diol
SMILESCCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C=C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C24H30N6O4S/c1-2-12-35-24-26-22(25-16-13-15(16)14-6-4-3-5-7-14)19-23(27-24)30(29-28-19)17-8-9-18(34-11-10-31)21(33)20(17)32/h3-9,15-18,20-21,31-33H,2,10-13H2,1H3,(H,25,26,27)/t15-,16+,17+,18-,20-,21+/m0/s1
InChIKeyUBARFUMLZDHZHH-XUJOMZSTSA-N
XLogP1.90
TPSA138.44 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6R)-3-(2-hydroxyethoxy)-6-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohex-4-ene-1,2-diol?
The IUPAC name of (1S,2S,3S,6R)-3-(2-hydroxyethoxy)-6-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohex-4-ene-1,2-diol (CID 24985835) is (1S,2S,3S,6R)-3-(2-hydroxyethoxy)-6-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohex-4-ene-1,2-diol.
What is the SMILES notation for (1S,2S,3S,6R)-3-(2-hydroxyethoxy)-6-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohex-4-ene-1,2-diol?
The canonical SMILES for (1S,2S,3S,6R)-3-(2-hydroxyethoxy)-6-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohex-4-ene-1,2-diol is CCCSc1nc(N[C@@H]2C[C@H]2c2ccccc2)c2nnn([C@@H]3C=C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (1S,2S,3S,6R)-3-(2-hydroxyethoxy)-6-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohex-4-ene-1,2-diol?
The InChIKey is UBARFUMLZDHZHH-XUJOMZSTSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-2-12-35-24-26-22(25-16-13-15(16)14-6-4-3-5-7-14)19-23(27-24)30(29-28-19)17-8-9-18(34-11-10-31)21(33)20(17)32/h3-9,15-18,20-21,31-33H,2,10-13H2,1H3,(H,25,26,27)/t15-,16+,17+,18-,20-,21+/m0/s1.
What are the key properties of (1S,2S,3S,6R)-3-(2-hydroxyethoxy)-6-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohex-4-ene-1,2-diol?
(1S,2S,3S,6R)-3-(2-hydroxyethoxy)-6-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohex-4-ene-1,2-diol has a molecular weight of 498.61 g/mol, XLogP of 1.90, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6R)-3-(2-hydroxyethoxy)-6-[7-[[(1R,2S)-2-phenylcyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]cyclohex-4-ene-1,2-diol is sourced from PubChem (CID 24985835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).