[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;propan-2-yl 2-[[(4aS,6R,7R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4a-fluoro-7-hydroxy-2-oxo-7-prop-1-ynyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]acetate

C65H83F3N13O31P3 — CID 158626687

About [[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;propan-2-yl 2-[[(4aS,6R,7R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4a-fluoro-7-hydroxy-2-oxo-7-prop-1-ynyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]acetate

[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;propan-2-yl 2-[[(4aS,6R,7R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4a-fluoro-7-hydroxy-2-oxo-7-prop-1-ynyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]acetate (PubChem CID 158626687) has the molecular formula C65H83F3N13O31P3 and a molecular weight of 1692.35 g/mol. Its IUPAC name is [[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;propan-2-yl 2-[[(4aS,6R,7R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4a-fluoro-7-hydroxy-2-oxo-7-prop-1-ynyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]acetate.

Molecular Properties

• Compound Name: [[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;propan-2-yl 2-[[(4aS,6R,7R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4a-fluoro-7-hydroxy-2-oxo-7-prop-1-ynyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]acetate
• PubChem CID: 158626687
• Molecular Formula: C65H83F3N13O31P3
• Molecular Weight: 1692.35 g/mol
• Exact Mass: 1691.45
• IUPAC Name: [[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;propan-2-yl 2-[[(4aS,6R,7R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4a-fluoro-7-hydroxy-2-oxo-7-prop-1-ynyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]acetate
• SMILES: CC#C[C@]1(O)[C@H](n2ccc3c(N)ncnc32)O[C@](F)(COP(=O)(OCOC(=O)C(C)C)OCOC(=O)C(C)C)[C@H]1O.CC#C[C@]1(O)[C@H](n2ccc3c(N)ncnc32)O[C@](F)(COP(=O)(OCOC(=O)OCC)OCOC(=O)OCC)[C@H]1O.CC#C[C@]1(O)[C@H](n2ccc3c(N)ncnc32)O[C@]2(F)COP(=O)(NCC(=O)OC(C)C)O[C@@H]12
• InChI: InChI=1S/C24H32FN4O11P.C22H28FN4O13P.C19H23FN5O7P/c1-6-8-23(33)21(32)24(25,40-22(23)29-9-7-16-17(26)27-11-28-18(16)29)10-37-41(34,38-12-35-19(30)14(2)3)39-13-36-20(31)15(4)5;1-4-8-21(31)17(28)22(23,40-18(21)27-9-7-14-15(24)25-11-26-16(14)27)10-37-41(32,38-12-35-19(29)33-5-2)39-13-36-20(30)34-6-3;1-4-6-18(27)16-19(20,9-29-33(28,32-16)24-8-13(26)30-11(2)3)31-17(18)25-7-5-12-14(21)22-10-23-15(12)25/h7,9,11,14-15,21-22,32-33H,10,12-13H2,1-5H3,(H2,26,27,28);7,9,11,17-18,28,31H,5-6,10,12-13H2,1-3H3,(H2,24,25,26);5,7,10-11,16-17,27H,8-9H2,1-3H3,(H,24,28)(H2,21,22,23)/t21-,22+,23+,24+;17-,18+,21+,22+;16-,17+,18+,19+,33?/m000/s1
• InChIKey: HYRIKGOIQFNUGJ-JVRHCRRVSA-N
• XLogP: 4.56
• TPSA: 586.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 43
• Rotatable Bonds: 29
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1692.35
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	43

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;propan-2-yl 2-[[(4aS,6R,7R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4a-fluoro-7-hydroxy-2-oxo-7-prop-1-ynyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]acetate?

The IUPAC name of [[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;propan-2-yl 2-[[(4aS,6R,7R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4a-fluoro-7-hydroxy-2-oxo-7-prop-1-ynyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]acetate (CID 158626687) is [[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;propan-2-yl 2-[[(4aS,6R,7R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4a-fluoro-7-hydroxy-2-oxo-7-prop-1-ynyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]acetate.

What is the SMILES notation for [[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;propan-2-yl 2-[[(4aS,6R,7R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4a-fluoro-7-hydroxy-2-oxo-7-prop-1-ynyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]acetate?

The canonical SMILES for [[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;propan-2-yl 2-[[(4aS,6R,7R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4a-fluoro-7-hydroxy-2-oxo-7-prop-1-ynyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]acetate is CC#C[C@]1(O)[C@H](n2ccc3c(N)ncnc32)O[C@](F)(COP(=O)(OCOC(=O)C(C)C)OCOC(=O)C(C)C)[C@H]1O.CC#C[C@]1(O)[C@H](n2ccc3c(N)ncnc32)O[C@](F)(COP(=O)(OCOC(=O)OCC)OCOC(=O)OCC)[C@H]1O.CC#C[C@]1(O)[C@H](n2ccc3c(N)ncnc32)O[C@]2(F)COP(=O)(NCC(=O)OC(C)C)O[C@@H]12.

What is the InChIKey of [[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;propan-2-yl 2-[[(4aS,6R,7R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4a-fluoro-7-hydroxy-2-oxo-7-prop-1-ynyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]acetate?

The InChIKey is HYRIKGOIQFNUGJ-JVRHCRRVSA-N. The full InChI is InChI=1S/C24H32FN4O11P.C22H28FN4O13P.C19H23FN5O7P/c1-6-8-23(33)21(32)24(25,40-22(23)29-9-7-16-17(26)27-11-28-18(16)29)10-37-41(34,38-12-35-19(30)14(2)3)39-13-36-20(31)15(4)5;1-4-8-21(31)17(28)22(23,40-18(21)27-9-7-14-15(24)25-11-26-16(14)27)10-37-41(32,38-12-35-19(29)33-5-2)39-13-36-20(30)34-6-3;1-4-6-18(27)16-19(20,9-29-33(28,32-16)24-8-13(26)30-11(2)3)31-17(18)25-7-5-12-14(21)22-10-23-15(12)25/h7,9,11,14-15,21-22,32-33H,10,12-13H2,1-5H3,(H2,26,27,28);7,9,11,17-18,28,31H,5-6,10,12-13H2,1-3H3,(H2,24,25,26);5,7,10-11,16-17,27H,8-9H2,1-3H3,(H,24,28)(H2,21,22,23)/t21-,22+,23+,24+;17-,18+,21+,22+;16-,17+,18+,19+,33?/m000/s1.

What are the key properties of [[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;propan-2-yl 2-[[(4aS,6R,7R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4a-fluoro-7-hydroxy-2-oxo-7-prop-1-ynyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]acetate?

[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;propan-2-yl 2-[[(4aS,6R,7R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4a-fluoro-7-hydroxy-2-oxo-7-prop-1-ynyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]acetate has a molecular weight of 1692.35 g/mol, XLogP of 4.56, 29 rotatable bonds, 9 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(ethoxycarbonyloxymethoxy)phosphoryl]oxymethyl ethyl carbonate;[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-fluoro-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate;propan-2-yl 2-[[(4aS,6R,7R,7aS)-6-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4a-fluoro-7-hydroxy-2-oxo-7-prop-1-ynyl-6,7a-dihydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]acetate is sourced from PubChem (CID 158626687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).