2-[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(1-hydroxycyclohexyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]acetonitrile

C18H24N4O6 — CID 102339337

IUPAC2-[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(1-hydroxycyclohexyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]acetonitrile
SMILESN#CCC1(C2(O)CCCCC2)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O
InChIInChI=1S/C18H24N4O6/c19-8-7-18(17(25)5-2-1-3-6-17)27-13-11(10-23)26-15(14(13)28-18)22-9-4-12(20)21-16(22)24/h4,9,11,13-15,23,25H,1-3,5-7,10H2,(H2,20,21,24)/t11-,13-,14-,15-,18?/m1/s1
InChIKeyQIJPKNZWUILGTD-ZGZWQDETSA-N
MW392.41 g/mol
LogP-0.20
Rot. Bonds4

About 2-[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(1-hydroxycyclohexyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]acetonitrile

2-[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(1-hydroxycyclohexyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]acetonitrile (PubChem CID 102339337) has the molecular formula C18H24N4O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(1-hydroxycyclohexyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(1-hydroxycyclohexyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]acetonitrile
PubChem CID102339337
Molecular FormulaC18H24N4O6
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Name2-[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(1-hydroxycyclohexyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]acetonitrile
SMILESN#CCC1(C2(O)CCCCC2)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O
InChIInChI=1S/C18H24N4O6/c19-8-7-18(17(25)5-2-1-3-6-17)27-13-11(10-23)26-15(14(13)28-18)22-9-4-12(20)21-16(22)24/h4,9,11,13-15,23,25H,1-3,5-7,10H2,(H2,20,21,24)/t11-,13-,14-,15-,18?/m1/s1
InChIKeyQIJPKNZWUILGTD-ZGZWQDETSA-N
XLogP-0.20
TPSA152.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(1-hydroxycyclohexyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]acetonitrile with MolForge

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Related Compounds

1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]-4-aminopyrimidin-2-one
CID 126723323
4-amino-1-[(1R,2R,4R,5R)-4-(hydroxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one
CID 12795778
(Z)-3-[2-amino-9-[(4S,6S)-2-(cyanomethyl)-2-(1-hydroxycyclopentyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-oxopurin-1-yl]-3-(1-hydroxycyclopentyl)prop-2-enenitrile
CID 162397841
(2R,3R,4S,5R,6R)-2-(4-amino-2-oxopyrimidin-1-yl)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-4-carbonitrile
CID 56930499
4-amino-1-[(1S,2R,4S,5R)-4-(hydroxymethyl)-3-oxabicyclo[3.1.0]hexan-2-yl]pyrimidin-2-one
CID 10878776
2-(4-amino-2-oxopyrimidin-1-yl)-4-cyano-3,5-dihydroxy-6-(hydroxymethyl)oxane-4-carboxylic acid
CID 163137887
1-[(3aR,4S,6S,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]-4-aminopyrimidin-2-one
CID 124629631
4-amino-1-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxastannol-4-yl]pyrimidin-2-one
CID 16682870
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(3R,4S,5R)-4-hydroperoxy-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 168918898

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(1-hydroxycyclohexyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]acetonitrile?
The IUPAC name of 2-[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(1-hydroxycyclohexyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]acetonitrile (CID 102339337) is 2-[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(1-hydroxycyclohexyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]acetonitrile.
What is the SMILES notation for 2-[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(1-hydroxycyclohexyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]acetonitrile?
The canonical SMILES for 2-[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(1-hydroxycyclohexyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]acetonitrile is N#CCC1(C2(O)CCCCC2)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O.
What is the InChIKey of 2-[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(1-hydroxycyclohexyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]acetonitrile?
The InChIKey is QIJPKNZWUILGTD-ZGZWQDETSA-N. The full InChI is InChI=1S/C18H24N4O6/c19-8-7-18(17(25)5-2-1-3-6-17)27-13-11(10-23)26-15(14(13)28-18)22-9-4-12(20)21-16(22)24/h4,9,11,13-15,23,25H,1-3,5-7,10H2,(H2,20,21,24)/t11-,13-,14-,15-,18?/m1/s1.
What are the key properties of 2-[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(1-hydroxycyclohexyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]acetonitrile?
2-[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(1-hydroxycyclohexyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]acetonitrile has a molecular weight of 392.41 g/mol, XLogP of -0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,6R,6aR)-4-(4-amino-2-oxopyrimidin-1-yl)-2-(1-hydroxycyclohexyl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]acetonitrile is sourced from PubChem (CID 102339337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).