CID 118478703

C25H33ClN5O12P — CID 118478703

IUPAC—
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(C(=O)O)P(=O)=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C25H33ClN5O12P/c1-23(2,3)42-21(34)31(22(35)43-24(4,5)6)16-12-15(28-20(26)29-16)30(10-27-12)17-14-13(40-25(7,8)41-14)11(39-17)9-38-19(18(32)33)44(36)37/h10-11,13-14,17,19H,9H2,1-8H3,(H,32,33)/t11-,13-,14-,17-,19?/m1/s1
InChIKeyLMRBWBLYLMDJKB-BERVYLACSA-N
MW661.99 g/mol
LogP4.17
Rot. Bonds7

About CID 118478703

CID 118478703 (PubChem CID 118478703) has the molecular formula C25H33ClN5O12P and a molecular weight of 661.99 g/mol.

Molecular Properties

Compound NameCID 118478703
PubChem CID118478703
Molecular FormulaC25H33ClN5O12P
Molecular Weight661.99 g/mol
Exact Mass661.16
IUPAC Name—
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(C(=O)O)P(=O)=O)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C25H33ClN5O12P/c1-23(2,3)42-21(34)31(22(35)43-24(4,5)6)16-12-15(28-20(26)29-16)30(10-27-12)17-14-13(40-25(7,8)41-14)11(39-17)9-38-19(18(32)33)44(36)37/h10-11,13-14,17,19H,9H2,1-8H3,(H,32,33)/t11-,13-,14-,17-,19?/m1/s1
InChIKeyLMRBWBLYLMDJKB-BERVYLACSA-N
XLogP4.17
TPSA207.80 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.99
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(3aR,4R,6R,6aR)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-phosphorosooxyacetate
CID 126586570
2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-2-dimethoxyphosphorylacetic acid
CID 134338224
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[(1R)-1-hydroxypropyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 163885632
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[[2-(2-acetylhydrazinyl)-1-bis(phenylmethoxy)phosphoryl-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-yl]carbamate
CID 140773136
ethyl 2-[[(2S,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-3-methyloxolan-2-yl]methoxy]-3-oxobutanoate
CID 134338148
tert-butyl N-[2-chloro-9-[(2R,3S,4R,5S)-5-[(1-dimethoxyphosphoryl-2-oxopropoxy)methyl]-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134338223
[1-[[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid
CID 126569791
[(2R,3R,4S,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate
CID 135156838
[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
CID 86691799
tert-butyl N-[9-[(2R,3R,4S,5S)-3-azido-5-(hydroxymethyl)-4-methyloxolan-2-yl]-2-chloropurin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 134338156
tert-butyl N-[2-chloro-9-[(2R,3S,5S)-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 135194334
ethyl 2-[[(2S,3R,4R,5R)-5-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]oxolan-2-yl]methoxy]-2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 167599622

Frequently Asked Questions

What is the IUPAC name of CID 118478703?
The IUPAC name of CID 118478703 (CID 118478703) is not available.
What is the SMILES notation for CID 118478703?
The canonical SMILES for CID 118478703 is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(C(=O)O)P(=O)=O)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of CID 118478703?
The InChIKey is LMRBWBLYLMDJKB-BERVYLACSA-N. The full InChI is InChI=1S/C25H33ClN5O12P/c1-23(2,3)42-21(34)31(22(35)43-24(4,5)6)16-12-15(28-20(26)29-16)30(10-27-12)17-14-13(40-25(7,8)41-14)11(39-17)9-38-19(18(32)33)44(36)37/h10-11,13-14,17,19H,9H2,1-8H3,(H,32,33)/t11-,13-,14-,17-,19?/m1/s1.
What are the key properties of CID 118478703?
CID 118478703 has a molecular weight of 661.99 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118478703 is sourced from PubChem (CID 118478703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).