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(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-3,4-dihydro-1H-isochromen-3-ol

C22H23ClN4O5 — CID 139488502

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(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-3,4-dihydro-1H-isochromen-3-ol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(N)ncnc31)O[C@@H]2[C@@H]1OC(O)Cc2cc(Cl)ccc21
InChIInChI=1S/C22H23ClN4O5/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/h3-7,9,14-18,21,28H,8H2,1-2H3,(H2,24,25,26)/t14?,15-,16-,17-,18-,21-/m1/s1
InChIKeyQQXZYNOAQNIUSO-QVYPMEEBSA-N
MW458.90 g/mol
LogP2.72
Rot. Bonds2

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-3,4-dihydro-1H-isochromen-3-ol

(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-3,4-dihydro-1H-isochromen-3-ol (PubChem CID 139488502) has the molecular formula C22H23ClN4O5 and a molecular weight of 458.90 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-3,4-dihydro-1H-isochromen-3-ol.

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-3,4-dihydro-1H-isochromen-3-ol
PubChem CID139488502
Molecular FormulaC22H23ClN4O5
Molecular Weight458.90 g/mol
Exact Mass458.14
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-3,4-dihydro-1H-isochromen-3-ol
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(N)ncnc31)O[C@@H]2[C@@H]1OC(O)Cc2cc(Cl)ccc21
InChIInChI=1S/C22H23ClN4O5/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/h3-7,9,14-18,21,28H,8H2,1-2H3,(H2,24,25,26)/t14?,15-,16-,17-,18-,21-/m1/s1
InChIKeyQQXZYNOAQNIUSO-QVYPMEEBSA-N
XLogP2.72
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (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-3,4-dihydro-1H-isochromen-3-ol with MolForge

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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-3,4-dihydro-1H-isochromen-3-ol?
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-3,4-dihydro-1H-isochromen-3-ol (CID 139488502) 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-3,4-dihydro-1H-isochromen-3-ol.
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-3,4-dihydro-1H-isochromen-3-ol?
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-3,4-dihydro-1H-isochromen-3-ol 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.
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-3,4-dihydro-1H-isochromen-3-ol?
The InChIKey is QQXZYNOAQNIUSO-QVYPMEEBSA-N. The full InChI is InChI=1S/C22H23ClN4O5/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/h3-7,9,14-18,21,28H,8H2,1-2H3,(H2,24,25,26)/t14?,15-,16-,17-,18-,21-/m1/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-3,4-dihydro-1H-isochromen-3-ol?
(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-3,4-dihydro-1H-isochromen-3-ol has a molecular weight of 458.90 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 9 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-3,4-dihydro-1H-isochromen-3-ol is sourced from PubChem (CID 139488502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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