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

C26H35ClN5O12P — CID 126586570

IUPACmethyl 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
SMILESCOC(=O)C(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)OP=O
InChIInChI=1S/C26H35ClN5O12P/c1-24(2,3)42-22(34)32(23(35)43-25(4,5)6)17-13-16(29-21(27)30-17)31(11-28-13)18-15-14(40-26(7,8)41-15)12(39-18)10-38-20(44-45-36)19(33)37-9/h11-12,14-15,18,20H,10H2,1-9H3/t12-,14-,15-,18-,20?/m1/s1
InChIKeyBNPRBRRAIZDLRU-WXNRVYFKSA-N
MW676.02 g/mol
LogP4.31
Rot. Bonds8

About 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

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 (PubChem CID 126586570) has the molecular formula C26H35ClN5O12P and a molecular weight of 676.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID126586570
Molecular FormulaC26H35ClN5O12P
Molecular Weight676.02 g/mol
Exact Mass675.17
IUPAC Namemethyl 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
SMILESCOC(=O)C(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)OP=O
InChIInChI=1S/C26H35ClN5O12P/c1-24(2,3)42-22(34)32(23(35)43-25(4,5)6)17-13-16(29-21(27)30-17)31(11-28-13)18-15-14(40-26(7,8)41-15)12(39-18)10-38-20(44-45-36)19(33)37-9/h11-12,14-15,18,20H,10H2,1-9H3/t12-,14-,15-,18-,20?/m1/s1
InChIKeyBNPRBRRAIZDLRU-WXNRVYFKSA-N
XLogP4.31
TPSA188.96 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.02
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

CID 118478703
CID 118478703
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
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
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
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
[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
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
[(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C(OC[C@H]1O[C@@H](n2cnc3c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21)OP=O.
What is the InChIKey of 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?
The InChIKey is BNPRBRRAIZDLRU-WXNRVYFKSA-N. The full InChI is InChI=1S/C26H35ClN5O12P/c1-24(2,3)42-22(34)32(23(35)43-25(4,5)6)17-13-16(29-21(27)30-17)31(11-28-13)18-15-14(40-26(7,8)41-15)12(39-18)10-38-20(44-45-36)19(33)37-9/h11-12,14-15,18,20H,10H2,1-9H3/t12-,14-,15-,18-,20?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 676.02 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126586570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).