[(3aR,4R,6R,6aR)-4-[(8-amino-2-chloropyrimido[5,4-d]pyrimidin-4-yl)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C14H17ClN6O4 — CID 14444288

IUPAC[(3aR,4R,6R,6aR)-4-[(8-amino-2-chloropyrimido[5,4-d]pyrimidin-4-yl)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2Nc1nc(Cl)nc2c(N)ncnc12
InChIInChI=1S/C14H17ClN6O4/c1-14(2)24-8-5(3-22)23-12(9(8)25-14)20-11-7-6(19-13(15)21-11)10(16)18-4-17-7/h4-5,8-9,12,22H,3H2,1-2H3,(H2,16,17,18)(H,19,20,21)/t5-,8-,9-,12-/m1/s1
InChIKeyLVTGNMCTIDZCBO-JJNLEZRASA-N
MW368.78 g/mol
LogP0.30
Rot. Bonds3

About [(3aR,4R,6R,6aR)-4-[(8-amino-2-chloropyrimido[5,4-d]pyrimidin-4-yl)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

[(3aR,4R,6R,6aR)-4-[(8-amino-2-chloropyrimido[5,4-d]pyrimidin-4-yl)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 14444288) has the molecular formula C14H17ClN6O4 and a molecular weight of 368.78 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[(8-amino-2-chloropyrimido[5,4-d]pyrimidin-4-yl)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-[(8-amino-2-chloropyrimido[5,4-d]pyrimidin-4-yl)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID14444288
Molecular FormulaC14H17ClN6O4
Molecular Weight368.78 g/mol
Exact Mass368.10
IUPAC Name[(3aR,4R,6R,6aR)-4-[(8-amino-2-chloropyrimido[5,4-d]pyrimidin-4-yl)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2Nc1nc(Cl)nc2c(N)ncnc12
InChIInChI=1S/C14H17ClN6O4/c1-14(2)24-8-5(3-22)23-12(9(8)25-14)20-11-7-6(19-13(15)21-11)10(16)18-4-17-7/h4-5,8-9,12,22H,3H2,1-2H3,(H2,16,17,18)(H,19,20,21)/t5-,8-,9-,12-/m1/s1
InChIKeyLVTGNMCTIDZCBO-JJNLEZRASA-N
XLogP0.30
TPSA137.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.78
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze [(3aR,4R,6R,6aR)-4-[(8-amino-2-chloropyrimido[5,4-d]pyrimidin-4-yl)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol with MolForge

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Related Compounds

[(3aR,4R,6R,6aR)-2,2-dimethyl-4-[(2,4,6-trichloropyrimido[5,4-d]pyrimidin-8-yl)amino]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 14444243
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
[(3aR,4R,6R,6aS)-4-(6-amino-8-bromopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 92533999
4-[[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]amino]-6-chloro-2-(1,3-dioxoisoindol-2-yl)pyrimidine-5-carbonitrile
CID 53342336
[(3aR,4R,6R,6aR)-4-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 20592053
[(3aR,4R,6R,6aR)-4-(4-amino-3-methoxypyrazolo[3,4-d]pyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 134500846
2-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]propan-2-ol
CID 134500729
(1S)-1-[1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]ethanol
CID 151352402
[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 171158878
[(3aS,4S,6R,6aR)-4-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 90070405
3-[4-[[5-amino-6-(phenylcarbamoylamino)pyrimidin-4-yl]amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]propanoic acid
CID 71194377
1-[(3aR,4R,6R,6aR)-6-[[[9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-8-yl]methylamino]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-(hydroxymethyl)pyrimidine-2,4-dione
CID 102052213

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[(8-amino-2-chloropyrimido[5,4-d]pyrimidin-4-yl)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aR,4R,6R,6aR)-4-[(8-amino-2-chloropyrimido[5,4-d]pyrimidin-4-yl)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 14444288) is [(3aR,4R,6R,6aR)-4-[(8-amino-2-chloropyrimido[5,4-d]pyrimidin-4-yl)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[(8-amino-2-chloropyrimido[5,4-d]pyrimidin-4-yl)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-[(8-amino-2-chloropyrimido[5,4-d]pyrimidin-4-yl)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2Nc1nc(Cl)nc2c(N)ncnc12.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-[(8-amino-2-chloropyrimido[5,4-d]pyrimidin-4-yl)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is LVTGNMCTIDZCBO-JJNLEZRASA-N. The full InChI is InChI=1S/C14H17ClN6O4/c1-14(2)24-8-5(3-22)23-12(9(8)25-14)20-11-7-6(19-13(15)21-11)10(16)18-4-17-7/h4-5,8-9,12,22H,3H2,1-2H3,(H2,16,17,18)(H,19,20,21)/t5-,8-,9-,12-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-[(8-amino-2-chloropyrimido[5,4-d]pyrimidin-4-yl)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
[(3aR,4R,6R,6aR)-4-[(8-amino-2-chloropyrimido[5,4-d]pyrimidin-4-yl)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 368.78 g/mol, XLogP of 0.30, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-[(8-amino-2-chloropyrimido[5,4-d]pyrimidin-4-yl)amino]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 14444288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).