(1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-1,4-dihydroisochromen-3-one;(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one

C41H38Cl2N8O10 — CID 157259852

About (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-1,4-dihydroisochromen-3-one;(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one

(1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-1,4-dihydroisochromen-3-one;(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one (PubChem CID 157259852) has the molecular formula C41H38Cl2N8O10 and a molecular weight of 873.71 g/mol. Its IUPAC name is (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-1,4-dihydroisochromen-3-one;(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one.

Molecular Properties

• Compound Name: (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-1,4-dihydroisochromen-3-one;(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one
• PubChem CID: 157259852
• Molecular Formula: C41H38Cl2N8O10
• Molecular Weight: 873.71 g/mol
• Exact Mass: 872.21
• IUPAC Name: (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-1,4-dihydroisochromen-3-one;(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one
• SMILES: CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(N)ncnc31)O[C@@H]2[C@@H]1OC(=O)Cc2cc(Cl)ccc21.Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OC(=O)Cc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C22H21ClN4O5.C19H17ClN4O5/c1-22(2)31-17-16(15-12-4-3-11(23)7-10(12)8-14(28)29-15)30-21(18(17)32-22)27-6-5-13-19(24)25-9-26-20(13)27;20-9-1-2-10-8(5-9)6-12(25)28-15(10)16-13(26)14(27)19(29-16)24-4-3-11-17(21)22-7-23-18(11)24/h3-7,9,15-18,21H,8H2,1-2H3,(H2,24,25,26);1-5,7,13-16,19,26-27H,6H2,(H2,21,22,23)/t15-,16-,17-,18-,21-;13-,14+,15+,16-,19+/m10/s1
• InChIKey: AXIDISBUUQRFKM-WRVLFXOPSA-N
• XLogP: 4.05
• TPSA: 243.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.71
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-1,4-dihydroisochromen-3-one;(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one?

The IUPAC name of (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-1,4-dihydroisochromen-3-one;(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one (CID 157259852) is (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-1,4-dihydroisochromen-3-one;(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one.

What is the SMILES notation for (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-1,4-dihydroisochromen-3-one;(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one?

The canonical SMILES for (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-1,4-dihydroisochromen-3-one;(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one is CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(N)ncnc31)O[C@@H]2[C@@H]1OC(=O)Cc2cc(Cl)ccc21.Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OC(=O)Cc3cc(Cl)ccc32)[C@@H](O)[C@H]1O.

What is the InChIKey of (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-1,4-dihydroisochromen-3-one;(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one?

The InChIKey is AXIDISBUUQRFKM-WRVLFXOPSA-N. The full InChI is InChI=1S/C22H21ClN4O5.C19H17ClN4O5/c1-22(2)31-17-16(15-12-4-3-11(23)7-10(12)8-14(28)29-15)30-21(18(17)32-22)27-6-5-13-19(24)25-9-26-20(13)27;20-9-1-2-10-8(5-9)6-12(25)28-15(10)16-13(26)14(27)19(29-16)24-4-3-11-17(21)22-7-23-18(11)24/h3-7,9,15-18,21H,8H2,1-2H3,(H2,24,25,26);1-5,7,13-16,19,26-27H,6H2,(H2,21,22,23)/t15-,16-,17-,18-,21-;13-,14+,15+,16-,19+/m10/s1.

What are the key properties of (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-1,4-dihydroisochromen-3-one;(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one?

(1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-1,4-dihydroisochromen-3-one;(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one has a molecular weight of 873.71 g/mol, XLogP of 4.05, 4 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-6-chloro-1,4-dihydroisochromen-3-one;(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one is sourced from PubChem (CID 157259852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).