[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-3a-methylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(acetyloxymethoxy)phosphoryl]oxymethyl acetate

C21H29N2O13P — CID 163618089

IUPAC[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-3a-methylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(acetyloxymethoxy)phosphoryl]oxymethyl acetate
SMILESCC(=O)OCOP(=O)(OCOC(C)=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@]2(C)OC3(CCCC3)O[C@H]12
InChIInChI=1S/C21H29N2O13P/c1-13(24)29-11-32-37(28,33-12-30-14(2)25)31-10-15-17-20(3,36-21(35-17)7-4-5-8-21)18(34-15)23-9-6-16(26)22-19(23)27/h6,9,15,17-18H,4-5,7-8,10-12H2,1-3H3,(H,22,26,27)/t15-,17-,18-,20-/m1/s1
InChIKeyHLRZNXAMCBZKDS-DLVXIWMQSA-N
MW548.44 g/mol
LogP1.08
Rot. Bonds10

About [[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-3a-methylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(acetyloxymethoxy)phosphoryl]oxymethyl acetate

[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-3a-methylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(acetyloxymethoxy)phosphoryl]oxymethyl acetate (PubChem CID 163618089) has the molecular formula C21H29N2O13P and a molecular weight of 548.44 g/mol. Its IUPAC name is [[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-3a-methylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(acetyloxymethoxy)phosphoryl]oxymethyl acetate.

Molecular Properties

Compound Name[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-3a-methylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(acetyloxymethoxy)phosphoryl]oxymethyl acetate
PubChem CID163618089
Molecular FormulaC21H29N2O13P
Molecular Weight548.44 g/mol
Exact Mass548.14
IUPAC Name[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-3a-methylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(acetyloxymethoxy)phosphoryl]oxymethyl acetate
SMILESCC(=O)OCOP(=O)(OCOC(C)=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@]2(C)OC3(CCCC3)O[C@H]12
InChIInChI=1S/C21H29N2O13P/c1-13(24)29-11-32-37(28,33-12-30-14(2)25)31-10-15-17-20(3,36-21(35-17)7-4-5-8-21)18(34-15)23-9-6-16(26)22-19(23)27/h6,9,15,17-18H,4-5,7-8,10-12H2,1-3H3,(H,22,26,27)/t15-,17-,18-,20-/m1/s1
InChIKeyHLRZNXAMCBZKDS-DLVXIWMQSA-N
XLogP1.08
TPSA179.91 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.44
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-3a-methylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(acetyloxymethoxy)phosphoryl]oxymethyl acetate with MolForge

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Related Compounds

1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-3a-prop-1-ynylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione
CID 170257906
1-[(3aR,4R,6aR)-6,6-bis(hydroxymethyl)-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(3aR,4R,6aR)-6,6-diethyl-3a-methylspiro[4,6a-dihydrofuro[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;(3aR,4R,6S,6aR)-4-(2,4-dioxopyrimidin-1-yl)-3a-methylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-carbaldehyde;1-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-3a-methylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-4-yl]pyrimidine-2,4-dione;1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 158313391
[[(4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-3-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 147415223
[[5-(2,4-dioxopyrimidin-1-yl)-2,4-difluoro-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 123399851
[5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]methyl acetate
CID 123607288
1-[6-(1-hydroxyethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 123334680
S-[2-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methoxy-(benzylamino)phosphoryl]oxyethyl] 2,2-dimethyl-3-trityloxypropanethioate
CID 140538819
ethyl [[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]formate
CID 5272112
[[5-(2,4-dioxopyrimidin-1-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 123773219
[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methyl phosphono hydrogen phosphate
CID 71346355
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-deuterio-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 156565687
[(2R,3R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 165361790

Frequently Asked Questions

What is the IUPAC name of [[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-3a-methylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(acetyloxymethoxy)phosphoryl]oxymethyl acetate?
The IUPAC name of [[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-3a-methylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(acetyloxymethoxy)phosphoryl]oxymethyl acetate (CID 163618089) is [[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-3a-methylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(acetyloxymethoxy)phosphoryl]oxymethyl acetate.
What is the SMILES notation for [[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-3a-methylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(acetyloxymethoxy)phosphoryl]oxymethyl acetate?
The canonical SMILES for [[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-3a-methylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(acetyloxymethoxy)phosphoryl]oxymethyl acetate is CC(=O)OCOP(=O)(OCOC(C)=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@]2(C)OC3(CCCC3)O[C@H]12.
What is the InChIKey of [[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-3a-methylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(acetyloxymethoxy)phosphoryl]oxymethyl acetate?
The InChIKey is HLRZNXAMCBZKDS-DLVXIWMQSA-N. The full InChI is InChI=1S/C21H29N2O13P/c1-13(24)29-11-32-37(28,33-12-30-14(2)25)31-10-15-17-20(3,36-21(35-17)7-4-5-8-21)18(34-15)23-9-6-16(26)22-19(23)27/h6,9,15,17-18H,4-5,7-8,10-12H2,1-3H3,(H,22,26,27)/t15-,17-,18-,20-/m1/s1.
What are the key properties of [[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-3a-methylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(acetyloxymethoxy)phosphoryl]oxymethyl acetate?
[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-3a-methylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(acetyloxymethoxy)phosphoryl]oxymethyl acetate has a molecular weight of 548.44 g/mol, XLogP of 1.08, 10 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-3a-methylspiro[6,6a-dihydro-4H-furo[3,4-d][1,3]dioxole-2,1'-cyclopentane]-6-yl]methoxy-(acetyloxymethoxy)phosphoryl]oxymethyl acetate is sourced from PubChem (CID 163618089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).