(1R,2S,3R,5R)-3-[[2-[[(2E,4Z)-2-ethylhexa-2,4-dienyl]-methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C26H34N6O3S — CID 143946707

About (1R,2S,3R,5R)-3-[[2-[[(2E,4Z)-2-ethylhexa-2,4-dienyl]-methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[2-[[(2E,4Z)-2-ethylhexa-2,4-dienyl]-methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 143946707) has the molecular formula C26H34N6O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-[[(2E,4Z)-2-ethylhexa-2,4-dienyl]-methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

• Compound Name: (1R,2S,3R,5R)-3-[[2-[[(2E,4Z)-2-ethylhexa-2,4-dienyl]-methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• PubChem CID: 143946707
• Molecular Formula: C26H34N6O3S
• Molecular Weight: 510.66 g/mol
• Exact Mass: 510.24
• IUPAC Name: (1R,2S,3R,5R)-3-[[2-[[(2E,4Z)-2-ethylhexa-2,4-dienyl]-methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
• SMILES: C/C=C\C=C(/CC)CN(C)c1nc(C)c(-c2nc3cnccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
• InChI: InChI=1S/C26H34N6O3S/c1-5-7-8-16(6-2)13-32(4)26-28-15(3)21(25-30-19-12-27-10-9-20(19)36-25)24(31-26)29-18-11-17(14-33)22(34)23(18)35/h5,7-10,12,17-18,22-23,33-35H,6,11,13-14H2,1-4H3,(H,28,29,31)/b7-5-,16-8+/t17-,18-,22-,23+/m1/s1
• InChIKey: PUKWLKFRSJASAW-NPGAFADUSA-N
• XLogP: 3.32
• TPSA: 127.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.66
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-[[(2E,4Z)-2-ethylhexa-2,4-dienyl]-methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The IUPAC name of (1R,2S,3R,5R)-3-[[2-[[(2E,4Z)-2-ethylhexa-2,4-dienyl]-methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 143946707) is (1R,2S,3R,5R)-3-[[2-[[(2E,4Z)-2-ethylhexa-2,4-dienyl]-methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-[[(2E,4Z)-2-ethylhexa-2,4-dienyl]-methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The canonical SMILES for (1R,2S,3R,5R)-3-[[2-[[(2E,4Z)-2-ethylhexa-2,4-dienyl]-methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is C/C=C\C=C(/CC)CN(C)c1nc(C)c(-c2nc3cnccc3s2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.

What is the InChIKey of (1R,2S,3R,5R)-3-[[2-[[(2E,4Z)-2-ethylhexa-2,4-dienyl]-methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

The InChIKey is PUKWLKFRSJASAW-NPGAFADUSA-N. The full InChI is InChI=1S/C26H34N6O3S/c1-5-7-8-16(6-2)13-32(4)26-28-15(3)21(25-30-19-12-27-10-9-20(19)36-25)24(31-26)29-18-11-17(14-33)22(34)23(18)35/h5,7-10,12,17-18,22-23,33-35H,6,11,13-14H2,1-4H3,(H,28,29,31)/b7-5-,16-8+/t17-,18-,22-,23+/m1/s1.

What are the key properties of (1R,2S,3R,5R)-3-[[2-[[(2E,4Z)-2-ethylhexa-2,4-dienyl]-methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?

(1R,2S,3R,5R)-3-[[2-[[(2E,4Z)-2-ethylhexa-2,4-dienyl]-methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 510.66 g/mol, XLogP of 3.32, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3R,5R)-3-[[2-[[(2E,4Z)-2-ethylhexa-2,4-dienyl]-methylamino]-6-methyl-5-([1,3]thiazolo[4,5-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 143946707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).