bis(dichlorophosphoryl)methane;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-[[[methyl(phenoxy)phosphoryl]methyl-phenoxyphosphoryl]oxymethyl]oxolane-3,4-diol

C47H60Cl6N10O14P4 — CID 157460878

IUPACbis(dichlorophosphoryl)methane;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-[[[methyl(phenoxy)phosphoryl]methyl-phenoxyphosphoryl]oxymethyl]oxolane-3,4-diol
SMILESCN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C1CCCC1.CN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(CP(C)(=O)Oc2ccccc2)Oc2ccccc2)[C@@H](O)[C@H]1O)C1CCCC1.O=P(Cl)(Cl)CP(=O)(Cl)Cl
InChIInChI=1S/C30H36ClN5O8P2.C16H22ClN5O4.CH2Cl4O2P2/c1-35(20-11-9-10-12-20)27-24-28(34-30(31)33-27)36(18-32-24)29-26(38)25(37)23(42-29)17-41-46(40,44-22-15-7-4-8-16-22)19-45(2,39)43-21-13-5-3-6-14-21;1-21(8-4-2-3-5-8)13-10-14(20-16(17)19-13)22(7-18-10)15-12(25)11(24)9(6-23)26-15;2-8(3,6)1-9(4,5)7/h3-8,13-16,18,20,23,25-26,29,37-38H,9-12,17,19H2,1-2H3;7-9,11-12,15,23-25H,2-6H2,1H3;1H2/t23-,25-,26-,29-,45?,46?;9-,11-,12-,15-;/m11./s1
InChIKeyBTXGRVHNYUPPTG-PQTJRHIKSA-N
MW1325.67 g/mol
LogP10.47
Rot. Bonds18

About bis(dichlorophosphoryl)methane;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-[[[methyl(phenoxy)phosphoryl]methyl-phenoxyphosphoryl]oxymethyl]oxolane-3,4-diol

bis(dichlorophosphoryl)methane;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-[[[methyl(phenoxy)phosphoryl]methyl-phenoxyphosphoryl]oxymethyl]oxolane-3,4-diol (PubChem CID 157460878) has the molecular formula C47H60Cl6N10O14P4 and a molecular weight of 1325.67 g/mol. Its IUPAC name is bis(dichlorophosphoryl)methane;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-[[[methyl(phenoxy)phosphoryl]methyl-phenoxyphosphoryl]oxymethyl]oxolane-3,4-diol.

Molecular Properties

Compound Namebis(dichlorophosphoryl)methane;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-[[[methyl(phenoxy)phosphoryl]methyl-phenoxyphosphoryl]oxymethyl]oxolane-3,4-diol
PubChem CID157460878
Molecular FormulaC47H60Cl6N10O14P4
Molecular Weight1325.67 g/mol
Exact Mass1322.14
IUPAC Namebis(dichlorophosphoryl)methane;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-[[[methyl(phenoxy)phosphoryl]methyl-phenoxyphosphoryl]oxymethyl]oxolane-3,4-diol
SMILESCN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C1CCCC1.CN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(CP(C)(=O)Oc2ccccc2)Oc2ccccc2)[C@@H](O)[C@H]1O)C1CCCC1.O=P(Cl)(Cl)CP(=O)(Cl)Cl
InChIInChI=1S/C30H36ClN5O8P2.C16H22ClN5O4.CH2Cl4O2P2/c1-35(20-11-9-10-12-20)27-24-28(34-30(31)33-27)36(18-32-24)29-26(38)25(37)23(42-29)17-41-46(40,44-22-15-7-4-8-16-22)19-45(2,39)43-21-13-5-3-6-14-21;1-21(8-4-2-3-5-8)13-10-14(20-16(17)19-13)22(7-18-10)15-12(25)11(24)9(6-23)26-15;2-8(3,6)1-9(4,5)7/h3-8,13-16,18,20,23,25-26,29,37-38H,9-12,17,19H2,1-2H3;7-9,11-12,15,23-25H,2-6H2,1H3;1H2/t23-,25-,26-,29-,45?,46?;9-,11-,12-,15-;/m11./s1
InChIKeyBTXGRVHNYUPPTG-PQTJRHIKSA-N
XLogP10.47
TPSA309.26 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001325.67
LogP ≤ 510.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze bis(dichlorophosphoryl)methane;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-[[[methyl(phenoxy)phosphoryl]methyl-phenoxyphosphoryl]oxymethyl]oxolane-3,4-diol with MolForge

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Related Compounds

[(2R,3R,4S,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[[hydroxy(methyl)phosphoryl]methyl]phosphinic acid
CID 130438321
[2-[(2R,3R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]ethyl-hydroxyphosphoryl]methylphosphonic acid
CID 158594148
9-[(2R,5S)-5-[[bis(3-chlorophenoxy)phosphorylmethyl-(3-chlorophenoxy)phosphoryl]oxymethyl]oxolan-2-yl]-2-chloro-N-cyclopentyl-N-methylpurin-6-amine
CID 166875319
[2-[[(2R,3S,4R,5R)-5-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-(cyclopropylmethyl)amino]-2-oxoethyl]phosphonic acid
CID 134524299
(2R,3R,4S,5R)-2-[6-[cyclohexyl(methyl)amino]-2-methylsulfanylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 59034970
[[(2R,3S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 166784017
(2S,3S,4S,5R)-2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 6604903
2-[2-chloro-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 1547
propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 159103478
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 159103477
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-[6-[cyclopropyl(methyl)amino]-2-methylpurin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 158612811
N-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-diphenoxyphosphoryl-N-methylacetamide
CID 134534202

Frequently Asked Questions

What is the IUPAC name of bis(dichlorophosphoryl)methane;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-[[[methyl(phenoxy)phosphoryl]methyl-phenoxyphosphoryl]oxymethyl]oxolane-3,4-diol?
The IUPAC name of bis(dichlorophosphoryl)methane;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-[[[methyl(phenoxy)phosphoryl]methyl-phenoxyphosphoryl]oxymethyl]oxolane-3,4-diol (CID 157460878) is bis(dichlorophosphoryl)methane;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-[[[methyl(phenoxy)phosphoryl]methyl-phenoxyphosphoryl]oxymethyl]oxolane-3,4-diol.
What is the SMILES notation for bis(dichlorophosphoryl)methane;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-[[[methyl(phenoxy)phosphoryl]methyl-phenoxyphosphoryl]oxymethyl]oxolane-3,4-diol?
The canonical SMILES for bis(dichlorophosphoryl)methane;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-[[[methyl(phenoxy)phosphoryl]methyl-phenoxyphosphoryl]oxymethyl]oxolane-3,4-diol is CN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C1CCCC1.CN(c1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(CP(C)(=O)Oc2ccccc2)Oc2ccccc2)[C@@H](O)[C@H]1O)C1CCCC1.O=P(Cl)(Cl)CP(=O)(Cl)Cl.
What is the InChIKey of bis(dichlorophosphoryl)methane;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-[[[methyl(phenoxy)phosphoryl]methyl-phenoxyphosphoryl]oxymethyl]oxolane-3,4-diol?
The InChIKey is BTXGRVHNYUPPTG-PQTJRHIKSA-N. The full InChI is InChI=1S/C30H36ClN5O8P2.C16H22ClN5O4.CH2Cl4O2P2/c1-35(20-11-9-10-12-20)27-24-28(34-30(31)33-27)36(18-32-24)29-26(38)25(37)23(42-29)17-41-46(40,44-22-15-7-4-8-16-22)19-45(2,39)43-21-13-5-3-6-14-21;1-21(8-4-2-3-5-8)13-10-14(20-16(17)19-13)22(7-18-10)15-12(25)11(24)9(6-23)26-15;2-8(3,6)1-9(4,5)7/h3-8,13-16,18,20,23,25-26,29,37-38H,9-12,17,19H2,1-2H3;7-9,11-12,15,23-25H,2-6H2,1H3;1H2/t23-,25-,26-,29-,45?,46?;9-,11-,12-,15-;/m11./s1.
What are the key properties of bis(dichlorophosphoryl)methane;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-[[[methyl(phenoxy)phosphoryl]methyl-phenoxyphosphoryl]oxymethyl]oxolane-3,4-diol?
bis(dichlorophosphoryl)methane;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-[[[methyl(phenoxy)phosphoryl]methyl-phenoxyphosphoryl]oxymethyl]oxolane-3,4-diol has a molecular weight of 1325.67 g/mol, XLogP of 10.47, 18 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for bis(dichlorophosphoryl)methane;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;(2R,3R,4S,5R)-2-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-5-[[[methyl(phenoxy)phosphoryl]methyl-phenoxyphosphoryl]oxymethyl]oxolane-3,4-diol is sourced from PubChem (CID 157460878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).